Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies

Surface Science Reports - Tập 78 - Trang 100597 - 2023
Sarah M. Stratton1, Shengjie Zhang1, Matthew M. Montemore1
1Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, LA, 70115, USA

Tài liệu tham khảo

Somorjai, 2009, Reaction selectivity in heterogeneous catalysis : an invited review, React. Kinet. Catal. Lett., 96, 191, 10.1007/s11144-009-5531-7 Fechete, 2012, The past, present and future of heterogeneous catalysis, Catal. Today, 2, 10.1016/j.cattod.2012.04.003 Védrine, 2019, Importance, features and uses of metal oxide catalysts in heterogeneous catalysis, Chin. J. Catal., 40, 1627, 10.1016/S1872-2067(18)63162-6 Roduner, 2014, Understanding catalysis, Chem. Soc. Rev., 43, 8226, 10.1039/C4CS00210E Corma, 2016, Heterogeneous catalysis: understanding for designing, and designing for applications, Angew. Chem. Int. Ed., 55, 6112, 10.1002/anie.201601231 Rong, 2020, Synthetic strategies of supported atomic clusters for heterogeneous catalysis, Nat. Commun., 11, 5884, 10.1038/s41467-020-19571-6 Liu, 2018, Metal catalysts for heterogeneous catalysis: from single atoms to nanoclusters and nanoparticles, Chem. Rev., 118, 4981, 10.1021/acs.chemrev.7b00776 Che, 1989, The influence of particle size on the catalytic properties of supported metals, Adv. Catal., 36, 55 Bond, 1985, The origins of particle size effects in heterogeneous catalysis, Surf. Sci., 156, 966, 10.1016/0039-6028(85)90273-0 Wang, 2020, A review on particle size effect in metal-catalyzed heterogeneous reactions, Chin. J. Chem., 38, 1422, 10.1002/cjoc.202000205 Medford, 2015, From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis, J. Catal., 328, 36, 10.1016/j.jcat.2014.12.033 Vijh, 1974, Volcano relationships in catalytic reactions on oxides, J. Catal., 33, 385, 10.1016/0021-9517(74)90285-1 Quaino, 2014, Volcano plots in hydrogen electrocatalysis-uses and abuses, Beilstein J. Nanotechnol., 5, 846, 10.3762/bjnano.5.96 Greeley, 2016, Theoretical heterogeneous catalysis: scaling relationships and computational catalyst design, Annu. Rev. Chem. Biomol. Eng., 7, 605, 10.1146/annurev-chembioeng-080615-034413 Di Liberto, 2022, Universal principles for the rational design of single atom electrocatalysts? Handle with care, ACS Catal., 5846, 10.1021/acscatal.2c01011 Andersen, 2016, Analyzing the case for bifunctional catalysis, Angew. Chem., 128, 5296, 10.1002/ange.201601049 Nørskov, 2005, Trends in the exchange current for hydrogen evolution, J. Electrochem. Soc., 152, J23, 10.1149/1.1856988 Kari, 2018, Sabatier principle for interfacial (heterogeneous) enzyme catalysis, ACS Catal., 8, 11966, 10.1021/acscatal.8b03547 Wang, 2021, Palladium alloys used as electrocatalysts for the oxygen reduction reaction, Energy Environ. Sci., 14, 2639, 10.1039/D0EE03915B Greeley, 2016, Theoretical heterogeneous catalysis: scaling relationships and computational catalyst design, Annu. Rev. Chem. Biomol. Eng., 7, 605, 10.1146/annurev-chembioeng-080615-034413 Montemore, 2014, Scaling relations between adsorption energies for computational screening and design of catalysts, Catal. Sci. Technol., 4, 3748, 10.1039/C4CY00335G Peng, 2020, Recent advances in the development of single-atom catalysts for oxygen electrocatalysis and zinc–air batteries, Adv. Energy Mater., 10, 10.1002/aenm.202003018 Huang, 2019, Strategies to break the scaling relation toward enhanced oxygen electrocatalysis, Matter, 1, 1494, 10.1016/j.matt.2019.09.011 Zhao, 2019, Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors, Nat. Rev. Mater., 412. 4, 792, 10.1038/s41578-019-0152-x Grabow, 2014 Zhao, 2022, Catalyst design via descriptors, Nat. Nanotechnol., 17, 563, 10.1038/s41565-022-01120-5 Che, 2013, Nobel prize in chemistry 1912 to Sabatier: organic chemistry or catalysis?, Catal. Today, 218–219, 162, 10.1016/j.cattod.2013.07.006 Ooka, 2021, The Sabatier principle in electrocatalysis: basics, limitations, and extensions, Front. Energy Res., 9, 155, 10.3389/fenrg.2021.654460 Gsell, 1998, Effect of substrate strain on adsorption, Science, 280, 717, 10.1126/science.280.5364.717 Parsons, 1958, The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen, Trans. Faraday Soc., 54, 1053, 10.1039/tf9585401053 Balandin, 1958, The nature of active centers and the kinetics of catalytic dehydrogenation, Adv. Catal., 10, 96 Appleby, 1971, Electrocatalysis and fuel cells, Catal. Rev., 4, 221, 10.1080/01614947108075490 Kita, 1966, Periodic variation of exchange current density of hydrogen electrode reaction with atomic number and reaction mechanism, J. Electrochem. Soc., 113, 1095, 10.1149/1.2423772 Bligaard, 2004, The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis, J. Catal., 224, 206, 10.1016/j.jcat.2004.02.034 Sholl, 2009, Nuts and Bolts of DFT Calculations, 49 Back, 2019, Convolutional neural network of atomic surface structures to predict binding energies for high-throughput screening of catalysts, J. Phys. Chem. Lett., 10, 4401, 10.1021/acs.jpclett.9b01428 Jinnouchi, 2017, Predicting catalytic activity of nanoparticles by a DFT-aided machine-learning algorithm, J. Phys. Chem. Lett., 8, 4279, 10.1021/acs.jpclett.7b02010 Kabir, 2016, Binding energy shifts for nitrogen-containing graphene-based electrocatalysts - experiments and DFT calculations, Surf. Interface Anal., 48, 293, 10.1002/sia.5935 Ďurovič, 2021, Electrocatalysts for the hydrogen evolution reaction in alkaline and neutral media. A comparative review, J. Power Sources, 493, 10.1016/j.jpowsour.2021.229708 Greeley, 2006, Computational high-throughput screening of electrocatalytic materials for hydrogen evolution, Nat. Mater., 5, 909, 10.1038/nmat1752 Zhang, 2005, Controlling the catalytic activity of platinum-monolayer electrocatalysts for oxygen reduction with different substrates, Angew. Chem., 117, 2170, 10.1002/ange.200462335 Busch, 2015, Linear scaling relationships and volcano plots in homogeneous catalysis-revisiting the Suzuki reaction, Chem. Sci., 6, 6754, 10.1039/C5SC02910D Abild-Pedersen, 2007, Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces, Phys. Rev. Lett., 99, 10.1103/PhysRevLett.99.016105 Comer, 2021, Computational study of transition-metal substitutions in rutile TiO2 (110) for photoelectrocatalytic ammonia synthesis, Catal. Lett., 151, 1142, 10.1007/s10562-020-03348-z Jones, 2011, Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces, Chem. Eng. Sci., 66, 6318, 10.1016/j.ces.2011.02.050 Ferrin, 2009, Structure sensitivity of methanol electrooxidation on transition metals, J. Am. Chem. Soc., 131, 14381, 10.1021/ja904010u Liu, 2011, Decomposition pathways of glycerol via C-H, O-H, and C-C bond scission on Pt(111): a density functional theory study, J. Phys. Chem. C, 115, 19702, 10.1021/jp202923w Salciccioli, 2010, Density functional theory-derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: adsorption of open-ring alcohol and polyol dehydrogenation intermediates on pt-based metals, J. Phys. Chem. C, 114, 20155, 10.1021/jp107836a Calle-Vallejo, 2012, Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces, Phys. Rev. Lett., 108, 10.1103/PhysRevLett.108.116103 Montemore, 2014, A unified picture of adsorption on transition metals through different atoms, J. Am. Chem. Soc., 136, 9272, 10.1021/ja504193w Xu, 2014, Probing the coverage dependence of site and adsorbate configurational correlations on (111) surfaces of late transition metals, J. Phys. Chem. C, 118, 25597, 10.1021/jp508805h Kitchin, 2009, Correlations in coverage-dependent atomic adsorption energies on Pd(111), Phys. Rev. B Condens. Matter, 79, 205412, 10.1103/PhysRevB.79.205412 Kilpatrick, 1932, Acid and basic catalysis, Chem. Rev., 10, 213, 10.1021/cr60035a011 Evans, 1938, Inertia and driving force of chemical reactions, Trans. Faraday Soc., 34, 11, 10.1039/tf9383400011 Wang, 2014, Brønsted-evans-polanyi and transition state scaling relations of furan derivatives on pd(111) and their relation to those of small molecules, ACS Catal., 4, 604, 10.1021/cs400942u Pallassana, 2000, Electronic factors governing ethylene hydrogenation and dehydrogenation activity of pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) surfaces, J. Catal., 191, 301, 10.1006/jcat.1999.2724 Alcalá, 2003, DFT studies for cleavage of C-C and C-O bonds in surface species derived from ethanol on Pt(111), J. Catal., 218, 178, 10.1016/S0021-9517(03)00090-3 Wang, 2011, Universal transition state scaling relations for (de)hydrogenation over transition metals, Phys. Chem. Chem. Phys., 13, 20760, 10.1039/c1cp20547a Karp, 2014, Bond energies of molecular fragments to metal surfaces track their bond energies to H atoms, J. Am. Chem. Soc., 136, 4137, 10.1021/ja500997n Chen, 2018, A comparative ab initio study of anhydrous dehydrogenation of linear-chain alcohols on Cu(110), J. Phys. Chem. C, 122, 7806, 10.1021/acs.jpcc.8b01698 Hoyt, 2018, Anhydrous methanol and ethanol dehydrogenation at Cu(111) step edges, J. Phys. Chem. C, 122, 21952, 10.1021/acs.jpcc.8b06730 Rodriguez-Reyes, 2014, Van der Waals interactions determine selectivity in catalysis by metallic gold, J. Am. Chem. Soc., 136, 13333, 10.1021/ja506447y Lee, 2021, Dilute alloys based on Au, Ag, or Cu for efficient catalysis: from synthesis to active sites, Chem. Rev., 122, 8758, 10.1021/acs.chemrev.1c00967 Montemore, 2014, Predicting and comparing C-M and O-M bond strengths for adsorption on transition metal surfaces, J. Phys. Chem. C, 118, 2666, 10.1021/jp5001418 Montemore, 2013, A simple, accurate model for alkyl adsorption on late transition metals, J. Phys. Chem. C, 117, 2835, 10.1021/jp310533e Dietze, 2019, Predicting the strength of metal-support interaction with computational descriptors for adhesion energies, J. Phys. Chem. C, 123, 20443, 10.1021/acs.jpcc.9b06893 Hu, 2021, Sabatier principle of metal-support interaction for design of ultrastable metal nanocatalysts, Science, 374, 1360, 10.1126/science.abi9828 Jones, 2008, First principles calculations and experimental insight into methane steam reforming over transition metal catalysts, J. Catal., 259, 147, 10.1016/j.jcat.2008.08.003 Lozano, 2018, Computational predictive design for metal-decorated-graphene size-specific subnanometer to nanometer ORR catalysts, Catal. Today, 312, 105, 10.1016/j.cattod.2018.04.013 Greeley, 2009, Alloys of platinum and early transition metals as oxygen reduction electrocatalysts, Nat. Chem., 1, 552, 10.1038/nchem.367 Wang, 2021, Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls, Nat. Commun., 12, 1 Logadottir, 2001, The Brønsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts, J. Catal., 197, 229, 10.1006/jcat.2000.3087 Wodrich, 2016, Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots, Chem. Sci., 7, 5723, 10.1039/C6SC01660J Exner, 2018, Activity–stability volcano plots for the investigation of nano-sized electrode materials in lithium-ion batteries, ChemElectroChem, 5, 3243, 10.1002/celc.201800838 Dietze, 2020, Structure-dependent strain effects, ChemPhysChem, 21, 2407, 10.1002/cphc.202000694 Kibler, 2005, Tuning reaction rates by lateral strain in a palladium monolayer, Angew. Chem. Int. Ed., 44, 2080, 10.1002/anie.200462127 Nilsson Pingel, 2018, Influence of atomic site-specific strain on catalytic activity of supported nanoparticles, Nat. Commun., 9, 26894, 10.1038/s41467-018-05055-1 Kayode, 2022, Linking electronic structure to adsorption energies: metal surfaces and single-atom catalysts, 17, 10.1039/9781839165962-00017 Akhade, 2012, Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces, J. Chem. Phys., 137, 10.1063/1.4746117 Maark, 2014, Understanding strain and ligand effects in hydrogen evolution over Pd(111) surfaces, J. Phys. Chem. C, 118, 4275, 10.1021/jp4121035 Calle-Vallejo, 2015, Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers, Nat. Chem., 7, 403, 10.1038/nchem.2226 Ma, 2017, Orbitalwise coordination number for predicting adsorption properties of metal nanocatalysts, Phys. Rev. Lett., 118, 10.1103/PhysRevLett.118.036101 Medlin, 2015, Heterogeneous catalysis: scaling the rough heights, Nat. Chem., 7, 378, 10.1038/nchem.2245 Calle-Vallejo, 2018, Enabling generalized coordination numbers to describe strain effects, ChemSusChem, 11, 1824, 10.1002/cssc.201800569 Exner, 2019, Beyond the rate-determining step in the oxygen evolution reaction over a single-crystalline IrO2(110) model electrode: kinetic scaling relations, ACS Catal., 9, 6755, 10.1021/acscatal.9b01564 Razzaq, 2022, Statistical analysis of breaking scaling relation in the oxygen evolution reaction, Electrochim. Acta, 412, 10.1016/j.electacta.2022.140125 Falivene, 2018, Constructing bridges between computational tools in heterogeneous and homogeneous catalysis, ACS Catal., 8, 5637, 10.1021/acscatal.8b00042 Li, 2022, Oxygen evolution reaction in energy conversion and storage: design strategies under and beyond the energy scaling relationship, Nano-Micro Lett., 14, 1, 10.1007/s40820-022-00857-x Exner, 2021, Why the breaking of the OOH versus OH scaling relation might cause decreased electrocatalytic activity, Chem Catal., 1, 258, 10.1016/j.checat.2021.06.011 Liu, 2022, Central metal and ligand effects on oxygen electrocatalysis over 3d transition metal single-atom catalysts: a theoretical investigation, Chem. Eng. J., 427, 10.1016/j.cej.2021.132038 Koper, 2011, Thermodynamic theory of multi-electron transfer reactions: implications for electrocatalysis, J. Electroanal. Chem., 660, 254, 10.1016/j.jelechem.2010.10.004 Nørskov, 2004, Origin of the overpotential for oxygen reduction at a fuel-cell cathode, J. Phys. Chem. B, 108, 17886, 10.1021/jp047349j Ouyang, 2020, Breaking scaling relations for efficient CO2 electrochemical reduction through dual-atom catalysts, Chem. Sci., 11, 1807, 10.1039/C9SC05236D Montoya, 2015, The challenge of electrochemical ammonia synthesis: a new perspective on the role of nitrogen scaling relations, ChemSusChem, 8, 2180, 10.1002/cssc.201500322 Wang, 2021, Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site, Proc. Natl. Acad. Sci. U.S.A., 118 Wang, 2017, Breaking scaling relations to achieve low-temperature ammonia synthesis through LiH-mediated nitrogen transfer and hydrogenation, Nat. Chem., 9, 64, 10.1038/nchem.2595 Nwaokorie, 2022, Alloy catalyst design beyond the Volcano plot by breaking scaling relations, J. Phys. Chem. C, 126, 3993, 10.1021/acs.jpcc.1c10484 Hannagan, 2021, First-principles design of a single-atom-alloy propane dehydrogenation catalyst, Science, 372, 1444, 10.1126/science.abg8389 Hannagan, 2020, Single-atom alloy catalysis, Chem. Rev., 120, 12044, 10.1021/acs.chemrev.0c00078 Shan, 2016, Water co-catalyzed selective dehydrogenation of methanol to formaldehyde and hydrogen, Surf. Sci., 650, 121, 10.1016/j.susc.2016.02.010 Falsig, 2014, On the structure sensitivity of direct NO decomposition over low-index transition metal facets, Top. Catal., 57, 80, 10.1007/s11244-013-0164-5 Liu, 2022, Breaking the scaling relationship in selective oxidation of methane via dynamic Metal-Intermediate Coordination-Induced modulation of reactivity descriptors on an atomically dispersed Rh/ZrO2 catalyst, J. Catal., 416, 68, 10.1016/j.jcat.2022.10.012 Falsig, 2008, Trends in the catalytic CO oxidation activity of nanoparticles, Angew. Chem. Int. Ed., 47, 4835, 10.1002/anie.200801479 Kaźmierczak, 2021, Designing active sites for structure-sensitive reactions via the generalized coordination number: application to alcohol dehydrogenation, J. Phys. Chem. C, 125, 10370, 10.1021/acs.jpcc.1c01746 Valter, 2021, Selectivity of the first two glycerol dehydrogenation steps determined using scaling relationships, ACS Catal., 11, 3487, 10.1021/acscatal.0c04186 Greiner, 2018, Free-atom-like d states in single-atom alloy catalysts, Nat. Chem., 10, 1008, 10.1038/s41557-018-0125-5 Montemore, 2013, Site-specific scaling relations for hydrocarbon adsorption on hexagonal transition metal surfaces, J. Phys. Chem. C, 117, 20078, 10.1021/jp4076405 Darby, 2018, Lonely atoms with special gifts: breaking linear scaling relationships in heterogeneous catalysis with single-atom alloys, J. Phys. Chem. Lett., 9, 5636, 10.1021/acs.jpclett.8b01888 Lee, 2014, Density functional theory study of propane steam reforming on Rh-Ni bimetallic surface: sulfur tolerance and scaling/Brønsted-Evans-Polanyi relations, J. Catal., 309, 248, 10.1016/j.jcat.2013.10.006 Xu, 2012, Effect of Ag on the control of Ni-catalyzed carbon formation: a density functional theory study, Catal. Today, 186, 54, 10.1016/j.cattod.2011.08.041 Sykes, 2020, Recent advances in single-atom catalysts and single-atom alloys: opportunities for exploring the uncharted phase space in-between, Curr. Opin. Chem. Eng., 29, 67, 10.1016/j.coche.2020.06.004 Fung, 2020, Electronic band contraction induced low temperature methane activation on metal alloys, J. Mater. Chem. A., 8, 6057, 10.1039/D0TA00375A Sun, 2018, Breaking the scaling relationship via thermally stable Pt/Cu single atom alloys for catalytic dehydrogenation, Nat. Commun., 9, 1, 10.1038/s41467-018-06967-8 Réocreux, 2022, Stick or spill? Scaling relationships for the binding energies of adsorbates on single-atom alloy catalysts, J. Phys. Chem. Lett., 13, 7314, 10.1021/acs.jpclett.2c01519 Lucci, 2015, Selective hydrogenation of 1,3-butadiene on platinum-copper alloys at the single-atom limit, Nat. Commun., 6, 10.1038/ncomms9550 Kyriakou, 2012, Isolated metal atom geometries as a strategy for selective heterogeneous hydrogenations, Science, 335, 1209, 10.1126/science.1215864 Darby, 2018, Elucidating the stability and reactivity of surface intermediates on single-atom alloy catalysts, ACS Catal., 8, 5038, 10.1021/acscatal.8b00881 Wang, 2015, Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces, Chem. Sci., 6, 5703, 10.1039/C5SC01732G Thirumalai, 2018, Investigating the reactivity of single atom alloys using density functional theory, Top. Catal., 61, 462, 10.1007/s11244-018-0899-0 Monasterial, 2020, When more is less: nonmonotonic trends in adsorption on clusters in alloy surfaces, J. Chem. Phys., 153, 10.1063/5.0022076 Rosen, 2023, Free-atom-like d states beyond the dilute limit of single-atom alloys, Chem. Sci., 14, 1503, 10.1039/D2SC05772G Spivey, 2021, Selective interactions between free-atom-like d-states in single-atom alloy catalysts and near-frontier molecular orbitals, J. Am. Chem. Soc., 143, 11897, 10.1021/jacs.1c04234 Greeley, 2004, Alloy catalysts designed from first principles, Nat. Mater., 3, 810, 10.1038/nmat1223 Hyman, 2007, Effects of electronic structure modifications on the adsorption of oxygen reduction reaction intermediates on model Pt(111)-alloy surfaces, J. Phys. Chem. C, 111, 17052, 10.1021/jp075108g Yu, 2013, Finding correlations of the oxygen reduction reaction activity of transition metal catalysts with parameters obtained from quantum mechanics, J. Phys. Chem. C, 117, 26598, 10.1021/jp4071554 Jin, 2022, CO2 chemisorption and dissociation on flat and stepped transition metal surfaces, Appl. Surf. Sci., 599, 10.1016/j.apsusc.2022.154024 Abild-Pedersen, 2005, Methane activation on Ni(1 1 1): effects of poisons and step defects, Surf. Sci., 590, 127, 10.1016/j.susc.2005.05.057 Brito-Ravicini, 2022, Interplaying coordination and ligand effects to break or make adsorption‐energy scaling relations, Explorations, 2 Vogt, 2023, Adsorbate bond number dependency for σ- and π-bonds in linear scaling relationships, J. Phys. Chem. C, 10.1021/acs.jpcc.3c00727 Wang, 2016, Direct and continuous strain control of catalysts with tunable battery electrode materials, Science, 354, 1031, 10.1126/science.aaf7680 Bu, 2016, Biaxially strained PtPb/Pt core/shell nanoplate boosts oxygen reduction catalysis, Science, 354, 1410, 10.1126/science.aah6133 Xie, 2018, Breaking the scaling relations for oxygen reduction reaction on nitrogen-doped graphene by tensile strain, Carbon N. Y., 139, 129, 10.1016/j.carbon.2018.06.026 De Chavez, 2022, Revisiting activity tuning using lattice strain: CO decomposition in terrace Ru(0001) and stepped Ru(1015) surfaces, J. Phys. Chem. C, 126, 9324, 10.1021/acs.jpcc.2c00902 Zhu, 2018, Toward digitally controlled catalyst architectures: hierarchical nanoporous gold via 3D printing, Sci. Adv., 4, 9459, 10.1126/sciadv.aas9459 Montemore, 2017, Effect of nanoscale flows on the surface structure of nanoporous catalysts, J. Chem. Phys., 146, 10.1063/1.4984614 Miracle, 2017, A critical review of high entropy alloys and related concepts, Acta Mater., 122, 448, 10.1016/j.actamat.2016.08.081 Chen, 2022, Machine-learning-driven high-entropy alloy catalyst discovery to circumvent the scaling relation for CO2Reduction reaction, ACS Catal., 12, 14864, 10.1021/acscatal.2c03675 Pedersen, 2021, Bayesian optimization of high-entropy alloy compositions for electrocatalytic oxygen reduction, Angew. Chem. Int. Ed., 60, 24144, 10.1002/anie.202108116 Batchelor, 2021, Complex-solid-Solution electrocatalyst discovery by computational prediction and high-throughput experimentation, Angew. Chem. Int. Ed., 60, 6932, 10.1002/anie.202014374 Gao, 2022, Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights, 13, 1 Zhou, 2023, Enhanced Catalytic Activity of Bimetallic Ordered Catalysts for Nitrogen Reduction Reaction by Perturbation of Scaling Relations, ACS Catal, 13, 2190, 10.1021/acscatal.2c05877 Therrien, 2018, An atomic-scale view of single-site Pt catalysis for low-temperature CO oxidation, Nat. Catal., 1, 192, 10.1038/s41929-018-0028-2 Zhang, 2018, Single-atom catalyst: a rising star for green synthesis of fine chemicals, Natl. Sci. Rev., 5, 653, 10.1093/nsr/nwy077 Peng, 2021, Toward rational design of single-atom catalysts, J. Phys. Chem. Lett., 12, 2837, 10.1021/acs.jpclett.1c00049 Back, 2017, TiC- and TiN-supported single-atom catalysts for dramatic improvements in CO2 electrochemical reduction to CH4, ACS Energy Lett., 2, 969, 10.1021/acsenergylett.7b00152 Back, 2017, Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements, Chem. Sci., 8, 1090, 10.1039/C6SC03911A Hong, 2016, How doped MoS2 breaks transition-metal scaling relations for CO2 electrochemical reduction, ACS Catal., 6, 4428, 10.1021/acscatal.6b00619 Guo, 2021, On scaling relations of single atom catalysts for electrochemical ammonia synthesis, Appl. Surf. Sci., 550, 10.1016/j.apsusc.2021.149283 Exner, 2022, On the optimization of nitrogen-reduction electrocatalysts: breaking scaling relation or catalytic resonance theory?, ChemCatChem, 14, 10.1002/cctc.202200366 Li, 2021, Subgroup discovery points to the prominent role of charge transfer in breaking nitrogen scaling relations at single-atom catalysts on VS2, ACS Catal., 11, 7906, 10.1021/acscatal.1c01324 Fei, 2018, General synthesis and definitive structural identification of MN4C4 single-atom catalysts with tunable electrocatalytic activities, Nat. Catal., 1, 63, 10.1038/s41929-017-0008-y Fu, 2021, Breaking the scaling relationship of ORR on carbon-based single-atom catalysts through building a local collaborative structure, Catal. Sci. Technol., 11, 7764, 10.1039/D1CY01195B Zhong, 2020, Unconventional oxygen reduction reaction mechanism and scaling relation on single-atom catalysts, ACS Catal., 10, 4313, 10.1021/acscatal.0c00815 Siahrostami, 2013, Tandem cathode for proton exchange membrane fuel cells, Phys. Chem. Chem. Phys., 15, 9326, 10.1039/c3cp51479j Manavi, 2023, Mitigating coke formations for dry reforming of methane on dual-site catalysts: a microkinetic modeling study, J. Phys. Chem. C, 127, 2274, 10.1021/acs.jpcc.2c06788 Gong, 2020, Enhancing both selectivity and activity of CO2 conversion by breaking scaling relations with bimetallic active sites anchored in covalent organic frameworks, J. Catal., 390, 126, 10.1016/j.jcat.2020.07.021 Lim, 2014, Embedding covalency into metal catalysts for efficient electrochemical conversion of CO2, J. Am. Chem. Soc., 136, 11355, 10.1021/ja503782w Shin, 2016, 2D covalent metals: a new materials domain of electrochemical CO2 conversion with broken scaling relationship, J. Phys. Chem. Lett., 7, 4124, 10.1021/acs.jpclett.6b01876 Zagalskaya, 2020, Role of defects in the interplay between adsorbate evolving and lattice oxygen mechanisms of the oxygen evolution reaction in RuO2 and IrO2, ACS Catal., 10, 3650, 10.1021/acscatal.9b05544 Rong, 2016, A fundamental relationship between reaction mechanism and stability in metal oxide catalysts for oxygen evolution, ACS Catal., 6, 1153, 10.1021/acscatal.5b02432 Mefford, 2016, Water electrolysis on La1-xSrxCoO3-δ perovskite electrocatalysts, Nat. Commun., 7, 1, 10.1038/ncomms11053 Grimaud, 2017, Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution, Nat. Chem., 9, 457, 10.1038/nchem.2695 Hong, 2017, Charge-transfer-energy-dependent oxygen evolution reaction mechanisms for perovskite oxides, Energy Environ. Sci., 10, 2190, 10.1039/C7EE02052J Ding, 2013, Covalent organic frameworks (COFs): from design to applications, Chem. Soc. Rev., 42, 548, 10.1039/C2CS35072F Côté, 2005, Chemistry: porous, crystalline, covalent organic frameworks, Science, 310, 1166, 10.1126/science.1120411 Li, 2016, Recent advances in breaking scaling relations for effective electrochemical conversion of CO2, Adv. Energy Mater., 6, 10.1002/aenm.201600463 Lin, 2015, Covalent organic frameworks comprising cobalt porphyrins for catalytic CO2 reduction in water, Science, 349, 1208, 10.1126/science.aac8343 Czaplicka, 2021, Metal (Mo, W, Ti) carbide catalysts: synthesis and application as alternative catalysts for dry reforming of hydrocarbons—a review, Int. J. Mol. Sci., 22, 22, 10.3390/ijms222212337 Michalsky, 2014, Departures from the adsorption energy scaling relations for metal carbide catalysts, J. Phys. Chem. C, 118, 13026, 10.1021/jp503756g Wannakao, 2015, Engineering transition-metal-coated tungsten carbides for efficient and selective electrochemical reduction of CO2 to methane, ChemSusChem, 8, 2745, 10.1002/cssc.201500245 Yamamoto, 2019, Scaling relation of oxygen reduction reaction intermediates at defective TiO2 surfaces, J. Phys. Chem. C, 123, 19486, 10.1021/acs.jpcc.9b03398 Wang, 2013, Synthesis of Pd and Nb-doped TiO 2 composite supports and their corresponding Pt-Pd alloy catalysts by a two-step procedure for the oxygen reduction reaction, J. Power Sources, 221, 232, 10.1016/j.jpowsour.2012.08.025 Chisaka, 2015, Facile combustion synthesis of carbon-supported titanium oxynitride to catalyse oxygen reduction reaction in acidic media, Electrochim. Acta, 183, 100, 10.1016/j.electacta.2015.03.211 Ishihara, 2016, Titanium-niobium oxides mixed with Ti4O7 as precious-metal- and carbon-free cathodes for polymer electrolyte fuel cells, J. Electrochem. Soc., 163, F603, 10.1149/2.0221607jes Ishihara, 2018, Factors affecting oxygen reduction activity of Nb2O5-doped TiO2 using carbon nanotubes as support in acidic solution, Electrochim. Acta, 283, 1779, 10.1016/j.electacta.2018.07.082 García-Mota, 2011, Tailoring the activity for oxygen evolution electrocatalysis on rutile TiO2(110) by transition-metal substitution, ChemCatChem, 3, 1607, 10.1002/cctc.201100160 Chen, 2007, Interaction of Au with titania: the role of reduced Ti, Top. Catal., 44, 41, 10.1007/s11244-007-0276-x Halck, 2014, Beyond the volcano limitations in electrocatalysis-oxygen evolution reaction, Phys. Chem. Chem. Phys., 16, 13682, 10.1039/C4CP00571F Mehta, 2017, Adsorption energy correlations at the metal-support boundary, ACS Catal., 7, 4707, 10.1021/acscatal.7b00979 Lustemberg, 2020, Breaking simple scaling relations through metal-oxide interactions: understanding room-temperature activation of methane on M/CeO2(M = Pt, Ni, or Co) interfaces, J. Phys. Chem. Lett., 11, 9131, 10.1021/acs.jpclett.0c02109 Choksi, 2018, Electrostatic origins of linear scaling relationships at bifunctional metal/oxide interfaces: a case study of Au nanoparticles on doped MgO substrates, Angew. Chem. Int. Ed., 57, 15410, 10.1002/anie.201808246 Lou, 2020, Metal-support interaction for heterogeneous catalysis: from nanoparticles to single atoms, Mater. Today Nano., 12 Schwartz, 2001, Mechanisms and kinetics of self-assembled monolayer formation, Annu. Rev. Phys. Chem., 52, 107, 10.1146/annurev.physchem.52.1.107 Kumar, 2016, Catalyst site selection via control over noncovalent interactions in self-assembled monolayers, ACS Catal., 6, 5086, 10.1021/acscatal.6b01074 Schoenbaum, 2014, Controlling the surface environment of heterogeneous catalysts using self-assembled monolayers, Acc. Chem. Res., 47, 1438, 10.1021/ar500029y Pang, 2015, Controlling catalytic selectivity via adsorbate orientation on the surface: from furfural deoxygenation to reactions of epoxides, J. Phys. Chem. Lett., 6, 1348, 10.1021/acs.jpclett.5b00347 Pang, 2013, Directing reaction pathways by catalyst active-site selection using self-assembled monolayers, Nat. Commun., 4, 10.1038/ncomms3448 Marshall, 2010, Controlled selectivity for palladium catalysts using self-assembled monolayers, Nat. Mater., 9, 853, 10.1038/nmat2849 Kahsar, 2013, Selective hydrogenation of polyunsaturated fatty acids using alkanethiol self-assembled monolayer-coated Pd/Al2O3 catalysts, ACS Catal., 3, 2041, 10.1021/cs4004563 Jenkins, 2021, Altering linear scaling relationships on metal catalysts via ligand-adsorbate hydrogen bonding, J. Phys. Chem. C, 125, 23791, 10.1021/acs.jpcc.1c07550 Kahsar, 2014, Control of metal catalyst selectivity through specific noncovalent molecular interactions, J. Am. Chem. Soc., 136, 520, 10.1021/ja411973p Mao, 2020, Hydrogen spillover to oxygen vacancy of TiO2-xHy/Fe: breaking the scaling relationship of ammonia synthesis, J. Am. Chem. Soc., 142, 17403, 10.1021/jacs.0c06118 Johnson, 2014, A brief review of atomic layer deposition: from fundamentals to applications, Mater. Today, 17, 236, 10.1016/j.mattod.2014.04.026 Zhang, 2019, Atomic layer deposition: catalytic preparation and modification technique for the next generation, Chin. J. Catal., 40, 1311, 10.1016/S1872-2067(19)63321-8 Knemeyer, 2020, Mechanistic studies of atomic layer deposition on oxidation catalysts - AlOx and POx deposition, Phys. Chem. Chem. Phys., 22, 17999, 10.1039/D0CP02572K Zaera, 2013, Nanostructured materials for applications in heterogeneous catalysis, Chem. Soc. Rev., 42, 2746, 10.1039/C2CS35261C Feng, 2011, Alumina over-coating on Pd nanoparticle catalysts by atomic layer deposition: enhanced stability and reactivity, Catal. Lett., 141, 512, 10.1007/s10562-011-0548-8 Camacho-Bunquin, 2017, Single-site zinc on silica catalysts for propylene hydrogenation and propane dehydrogenation: synthesis and reactivity evaluation using an integrated atomic layer deposition-catalysis instrument, J. Catal., 345, 170, 10.1016/j.jcat.2016.10.017 Jutand, 2008, Contribution of electrochemistry to organometallic catalysis, Chem. Rev., 108, 2300, 10.1021/cr068072h Pérez-Ramírez, 2019, Strategies to break linear scaling relationships, Nat. Catal., 2, 971, 10.1038/s41929-019-0376-6 Montemore, 2016, Hydrocarbon adsorption in an aqueous environment: a computational study of alkyls on Cu(111), J. Chem. Phys., 145, 10.1063/1.4961027 Zhang, 2019, Free energies of catalytic species adsorbed to Pt(111) surfaces under liquid solvent calculated using classical and quantum approaches, J. Chem. Inf. Model., 59, 2190, 10.1021/acs.jcim.9b00089 Fortunelli, 2014, Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant, Angew. Chem. Int. Ed., 53, 6669, 10.1002/anie.201403264 Calle-Vallejo, 2016, How covalence breaks adsorption-energy scaling relations and solvation restores them, Chem. Sci., 8, 124, 10.1039/C6SC02123A Park, 2020, Elucidating energy scaling between atomic and molecular adsorbates in the presence of solvent, AIChE J., 66, 10.1002/aic.17036 Saleheen, 2018, Liquid-phase modeling in heterogeneous catalysis, ACS Catal., 8, 2188, 10.1021/acscatal.7b04367 Zare, 2020, Dependency of solvation effects on metal identity in surface reactions, Commun. Chem., 3, 10.1038/s42004-020-00428-4 Behtash, 2016, Solvation effects in the hydrodeoxygenation of propanoic acid over a model Pd(211) catalyst, J. Phys. Chem. C, 120, 2724, 10.1021/acs.jpcc.5b10419 Pegis, 2017, Identifying and breaking scaling relations in molecular catalysis of electrochemical reactions, J. Am. Chem. Soc., 139, 11000, 10.1021/jacs.7b05642 Zhang, 2021, Criterion for finding the optimal electrocatalyst at any overpotential, Electrochim. Acta, 400, 10.1016/j.electacta.2021.139413 Exner, 2019, Beyond the traditional volcano concept: overpotential-dependent Volcano Plots exemplified by the chlorine evolution reaction over transition-metal oxides, J. Phys. Chem. C, 123, 16921, 10.1021/acs.jpcc.9b05364 Dauenhauer, 2020, Electric-field-assisted modulation of surface thermochemistry, ACS Catal., 10, 12867, 10.1021/acscatal.0c02124 Hyman, 2005, Theoretical study of the adsorption and dissociation of oxygen on Pt(111) in the presence of homogeneous electric fields, J. Phys. Chem. B, 109, 6304, 10.1021/jp045155y Chang, 2014, Activity-stability relationship in the surface electrochemistry of the oxygen evolution reaction, Faraday Discuss, 176, 125, 10.1039/C4FD00134F Chang, 2014, Functional links between stability and reactivity of strontium ruthenate single crystals during oxygen evolution, Nat. Commun., 5, 10.1038/ncomms5191 Danilovic, 2014, Activity-stability trends for the oxygen evolution reaction on monometallic oxides in acidic environments, J. Phys. Chem. Lett., 5, 2474, 10.1021/jz501061n Mavros, 2017, Computational design principles of two-center first-row transition metal oxide oxygen evolution catalysts, J. Phys. Chem. C, 121, 15665, 10.1021/acs.jpcc.7b02424 Strmcnik, 2016, Design principles for hydrogen evolution reaction catalyst materials, Nano Energy, 29, 29, 10.1016/j.nanoen.2016.04.017 Sarwar, 2021, Towards thermoneutral hydrogen evolution reaction using noble metal free molybdenum ditelluride/graphene nanocomposites, J. Colloid Interface Sci., 581, 847, 10.1016/j.jcis.2020.07.122 Nørskov, 2009, Towards the computational design of solid catalysts, Nat. Chem., 1, 37, 10.1038/nchem.121 She, 2017, Combining theory and experiment in electrocatalysis: insights into materials design, Science, 355 Lindgren, 2020, A challenge to the G ∼0 interpretation of hydrogen evolution, ACS Catal., 10, 121, 10.1021/acscatal.9b02799 Nie, 2022, Strategies for breaking molecular scaling relationships for the electrochemical CO2 reduction reaction, Dalton Trans., 51, 6993, 10.1039/D2DT00333C Martin, 2020, Developing scaling relationships for molecular electrocatalysis through studies of Fe-Porphyrin-Catalyzed O2 reduction, Acc. Chem. Res., 53, 1056, 10.1021/acs.accounts.0c00044 Azcarate, 2016, Dissection of electronic substituent effects in multielectron-multistep molecular catalysis. Electrochemical CO2-to-CO conversion catalyzed by iron porphyrins, J. Phys. Chem. C, 120, 28951, 10.1021/acs.jpcc.6b09947 Azcarate, 2016, Through-space charge interaction substituent effects in molecular catalysis leading to the design of the most efficient catalyst of CO2-to-CO electrochemical conversion, J. Am. Chem. Soc., 138, 16639, 10.1021/jacs.6b07014 Appel, 2013, Frontiers, opportunities, and challenges in biochemical and chemical catalysis of CO2 fixation, Chem. Rev., 113, 6621, 10.1021/cr300463y Costentin, 2012, A local proton source enhances CO2 electroreduction to CO by a molecular Fe catalyst, Science, 338, 90, 10.1126/science.1224581 Margarit, 2019, Carbon dioxide reduction by iron hangman porphyrins, Organometallics, 38, 1219, 10.1021/acs.organomet.8b00334 Linic, 2011, Plasmonic-metal nanostructures for efficient conversion of solar to chemical energy, Nat. Mater., 10, 911, 10.1038/nmat3151 Christopher, 2011, Visible-light-enhanced catalytic oxidation reactions on plasmonic silver nanostructures, Nat. Chem., 3, 467, 10.1038/nchem.1032 Mou, 2022, Machine learning of lateral adsorbate interactions in surface reaction kinetics, Curr. Opin. Chem. Eng., 36, 10.1016/j.coche.2022.100825 Grajciar, 2018, Towards operando computational modeling in heterogeneous catalysis, Chem. Soc. Rev., 47, 8307, 10.1039/C8CS00398J Miller, 2009, Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects, Surf. Sci., 603, 794, 10.1016/j.susc.2009.01.021 Einstein, 1996, Chapter 11 Interactions between adsorbate particles, Handb. Surf. Sci., 1, 577, 10.1016/S1573-4331(96)80016-3 Vignola, 2017, A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers, J. Chem. Phys., 147, 10.1063/1.4985890 Petersen, 2020, Water adsorption on ideal anatase-TiO2(101) - an embedded cluster model for accurate adsorption energetics and excited state properties, Zeitschrift Fur Phys. Chemie., 234, 813, 10.1515/zpch-2019-1425 Melle-Franco, 2001, Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface, Surf. Sci., 478, 25, 10.1016/S0039-6028(01)00948-7 Stepanyuk, 2003, Quantum interference and long-range adsorbate-adsorbate interactions, Phys. Rev. B Condens. Matter, 68, 10.1103/PhysRevB.68.205410 Hyldgaard, 2000, Long-ranged adsorbate-adsorbate interactions mediated by a surface-state band, J. Phys. Condens. Matter, 12, L13, 10.1088/0953-8984/12/1/103 Mortensen, 1998, A theoretical study of adsorbate-adsorbate interactions on Ru(0001), Surf. Sci., 414, 315, 10.1016/S0039-6028(98)00311-2 Solenov, 2013, Tunable adsorbate-adsorbate interactions on graphene, Phys. Rev. Lett., 111, 10.1103/PhysRevLett.111.115502 Gill, 2003, Empirical density functional and the adsorption of organic molecules on Si(100), Phys. Rev. B Condens. Matter, 67 Grabow, 2010, Understanding trends in catalytic activity: the effect of adsorbate-adsorbate interactions for CO oxidation over transition metals, Top. Catal., 53, 298, 10.1007/s11244-010-9455-2 Zhou, 2017, First-principles investigation of adsorbate-adsorbate interactions on Ni(111), Ni(211), and Ni(100) surfaces, Ind. Eng. Chem. Res., 56, 5813, 10.1021/acs.iecr.7b00447 Neugebauer, 1992, Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111), Phys. Rev. B Condens. Matter, 46, 16067, 10.1103/PhysRevB.46.16067 Mhadeshwar, 2004, The role of adsorbate-adsorbate interactions in the rate controlling step and the most abundant reaction intermediate of NH3 decomposition on Ru, Catal. Lett., 96, 13, 10.1023/B:CATL.0000029523.22277.e1 Lausche, 2013, On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces, J. Catal., 307, 275, 10.1016/j.jcat.2013.08.002 Majumdar, 2018, Generalized scaling relationships on transition metals: influence of adsorbate-coadsorbate interactions, Phys. Rev. Mater., 2 Goswami, 2022, Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions, J. Catal., 405, 410, 10.1016/j.jcat.2021.12.005 Qi, 2012, Adsorbate interactions on surface lead to a flattened Sabatier volcano plot in reduction of oxygen, J. Catal., 295, 59, 10.1016/j.jcat.2012.07.019 Kozuch, 2012, "Turning over” definitions in catalytic cycles, ACS Catal., 2, 2787, 10.1021/cs3005264 Ardagh, 2019, Principles of dynamic heterogeneous catalysis: surface resonance and turnover frequency response, ACS Catal., 9, 6929, 10.1021/acscatal.9b01606 Onn, 2022, Platinum graphene catalytic condenser for millisecond programmable metal surfaces, J. Am. Chem. Soc., 144, 22113, 10.1021/jacs.2c09481 Abdelrahman, 2023, Energy flows in static and programmable catalysts, ACS Energy Lett., 18, 2292, 10.1021/acsenergylett.3c00522 Qi, 2020, Dynamic control of elementary step energetics via pulsed illumination enhances photocatalysis on metal nanoparticles, ACS Energy Lett., 5, 3518, 10.1021/acsenergylett.0c01978 Gopeesingh, 2020, Resonance-promoted formic acid oxidation via dynamic electrocatalytic modulation, ACS Catal., 10, 9932, 10.1021/acscatal.0c02201 Onn, 2022, Alumina graphene catalytic condenser for programmable solid acids, JACS Au, 2, 1123, 10.1021/jacsau.2c00114 Fields, 2017, Scaling relations for adsorption energies on doped molybdenum phosphide surfaces, ACS Catal., 7, 2528, 10.1021/acscatal.6b03403 Gathmann, 2022, Catalytic resonance theory: negative dynamic surfaces for programmable catalysts, Chem Catal., 2, 140, 10.1016/j.checat.2021.12.006 Dauenhauer, 2020, Catalytic resonance theory: parallel reaction pathway control, Chem. Sci., 11, 3501, 10.1039/C9SC06140A Han, 2021, Rationalization of nonlinear adsorption energy-strain relations and Brønsted-Evans-Polanyi and transition state scaling relationships under strain, J. Phys. Chem. Lett., 12, 11578, 10.1021/acs.jpclett.1c02960 Omojola, 2021, Mechanistic insights into the conversion of dimethyl ether over ZSM-5 catalysts: a combined temperature-programmed surface reaction and microkinetic modelling study, Chem. Eng. Sci., 239, 10.1016/j.ces.2021.116620 Yang, 2022, A new adsorption energy-barrier relation and its application to CO2 hydrogenation to methanol over In2O3-supported metal catalysts, Chem. Commun. Choksi, 2019, Predicting adsorption properties of catalytic descriptors on bimetallic nanoalloys with site-specific precision, J. Phys. Chem. Lett., 10, 1852, 10.1021/acs.jpclett.9b00475 Santen, 2010, Reactivity theory of transition-metal surfaces: a Brønsted-Evans-Polanyi linear activation energy-free-energy analysis, Chem. Rev., 110, 2005, 10.1021/cr9001808 Yu, 2017, Bond order conservation strategies in catalysis applied to the NH3 decomposition reaction, ACS Catal., 7, 864, 10.1021/acscatal.6b03129 Khorshidi, 2018, How strain can break the scaling relations of catalysis, Nat. Catal., 14. 1, 263, 10.1038/s41929-018-0054-0 Zeng, 2022, Strain in catalysis: rationalizing material, adsorbate, and site susceptibilities to biaxial lattice strain, J. Phys. Chem. C, 2022 Chen, 2020, Descriptor design in the computational screening of Ni-based catalysts with balanced activity and stability for dry reforming of methane reaction, ACS Catal., 10, 3074, 10.1021/acscatal.9b04429 Wolcott, 2015, Degree of rate control approach to computational catalyst screening, J. Catal., 330, 197, 10.1016/j.jcat.2015.07.015 Jia, 2022, Toward rational design of dual-metal-site catalysts: catalytic descriptor exploration, ACS Catal., 12, 3420, 10.1021/acscatal.1c06015 Yamada, 2018, Systematic study of descriptors for oxygen evolution reaction catalysis in perovskite oxides, J. Phys. Chem. C, 122, 27885, 10.1021/acs.jpcc.8b09287 Xu, 2018, A universal principle for a rational design of single-atom electrocatalysts, Nat. Catal., 1, 339, 10.1038/s41929-018-0063-z Liu, 2022, Toward excellence of electrocatalyst design by emerging descriptor-oriented machine learning, Adv. Funct. Mater., 32 Takahashi, 2022, Data in materials and catalysts informatics, 239, 10.1021/bk-2022-1416.ch010 Artrith, 2020, Predicting the activity and selectivity of bimetallic metal catalysts for ethanol reforming using machine learning, ACS Catal., 10, 9438, 10.1021/acscatal.0c02089 Zhu, 2019, Activity origin and design principles for oxygen reduction on dual-metal-site catalysts: a combined density functional theory and machine learning study, J. Phys. Chem. Lett., 10, 7760, 10.1021/acs.jpclett.9b03392 Tran, 2018, Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution, Nat. Catal., 1, 696, 10.1038/s41929-018-0142-1 Noh, 2018, Active learning with non-ab initio input features toward efficient CO2 reduction catalysts, Chem. Sci., 9, 5152, 10.1039/C7SC03422A Li, 2017, High-throughput screening of bimetallic catalysts enabled by machine learning, J. Mater. Chem. A., 5, 24131, 10.1039/C7TA01812F Kayode, 2021, Factors controlling oxophilicity and carbophilicity of transition metals and main group metals, J. Mater. Chem. A., 9, 22325, 10.1039/D1TA06453C Hoyt, 2019, Machine learning prediction of H adsorption energies on Ag alloys, J. Chem. Inf. Model., 59, 1357, 10.1021/acs.jcim.8b00657 Hong, 2016, Descriptors of oxygen-evolution activity for oxides: a statistical evaluation, J. Phys. Chem. C, 120, 78, 10.1021/acs.jpcc.5b10071 Exner, 2022, Steering selectivity in the four-electron and two-electron oxygen reduction reactions: on the importance of the Volcano slope, ACS Phys. Chem. Au., 14, 1 Şener, 2018, Statistical review of dry reforming of methane literature using decision tree and artificial neural network analysis, Catal. Today, 299, 289, 10.1016/j.cattod.2017.05.012 Boucheikhchoukh, 2020, Catalyst design using artificial intelligence: SO2 to SO3 case study, Can. J. Chem. Eng., 98, 2016, 10.1002/cjce.23756 Suzuki, 2019, Statistical analysis and discovery of heterogeneous catalysts based on machine learning from diverse published data, ChemCatChem, 11, 4537, 10.1002/cctc.201900971 Nguyen, 2021, Learning catalyst design based on bias-free data set for oxidative coupling of methane, ACS Catal., 11, 1797, 10.1021/acscatal.0c04629 Ishioka, 2022, Designing catalyst descriptors for machine learning in oxidative coupling of methane, ACS Catal., 12, 11541, 10.1021/acscatal.2c03142 Nguyen, 2020, High-throughput experimentation and catalyst informatics for oxidative coupling of methane, ACS Catal., 10, 921, 10.1021/acscatal.9b04293 Zhang, 2022, Descriptor-free design of multicomponent catalysts, ACS Catal., 12, 10562, 10.1021/acscatal.2c02807 Ouyang, 2018, SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates, Phys. Rev. Mater., 2 Han, 2021, Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence, Nat. Commun., 12 Vlachos, 2006, Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing, Comput. Chem. Eng., 30, 1712, 10.1016/j.compchemeng.2006.05.033 Ulissi, 2011, Effect of multiscale model uncertainty on identification of optimal catalyst properties, J. Catal., 281, 339, 10.1016/j.jcat.2011.05.019 An, 2018, QM-Mechanism-Based hierarchical high-throughput in silico screening catalyst design for ammonia synthesis, J. Am. Chem. Soc., 140, 17702, 10.1021/jacs.8b10499 Fuller, 2022, Reaction mechanisms, kinetics, and improved catalysts for ammonia synthesis from hierarchical high throughput catalyst design, Acc. Chem. Res., 55, 1124, 10.1021/acs.accounts.1c00789 McDonald, 2019, Highly efficient Ni-doped iron catalyst for ammonia synthesis from quantum-mechanics-based hierarchical high-throughput catalyst screening, J. Phys. Chem. C, 123, 17375, 10.1021/acs.jpcc.9b04386 Fuller, 2020, Discovery of dramatically improved ammonia synthesis catalysts through hierarchical high-throughput catalyst screening of the Fe(211) surface, Chem. Mater., 32, 9914, 10.1021/acs.chemmater.0c02701 Ke, 2022, Three-dimensional activity volcano plot under an external electric field, ACS Catal., 12, 13542, 10.1021/acscatal.2c04961 Salciccioli, 2011, A review of multiscale modeling of metal-catalyzed reactions: mechanism development for complexity and emergent behavior, Chem. Eng. Sci., 66, 4319, 10.1016/j.ces.2011.05.050