Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis

Advanced Powder Materials - Tập 1 - Trang 100013 - 2022
Hongyu Jing1,2, Peng Zhu1, Xiaobo Zheng1, Zedong Zhang1, Dingsheng Wang1, Yadong Li1
1Department of Chemistry, Tsinghua University, Beijing 100084, China
2Institute of Catalysis for Energy and Environment, Shenyang Normal University, Shenyang 110034, China

Tài liệu tham khảo

Li, 2020, Metal−organic frameworks as a platform for clean energy applications, Energy, 2, 100027, 10.1016/j.enchem.2020.100027 Liu, 2019, Luminescent inorganic−organic hybrid semiconductor materials for energy-saving lighting applications, Energy, 1, 100008, 10.1016/j.enchem.2019.100008 Guo, 2020, Synthesis of confining cobalt nanoparticles within SiOx/nitrogen-doped carbon framework derived from sustainable bamboo leaves as oxygen electrocatalysts for rechargeable Zn−air batteries, Chem. Eng. J, 401, 126005, 10.1016/j.cej.2020.126005 Wang, 2021, Rational design of single-atom site electrocatalysts: from theoretical understandings to practical applications, Adv. Mater, 33, 2008151, 10.1002/adma.202008151 Wang, 2020, Photoinduction of Cu single atoms decorated on UiO-66-NH2 for enhanced photocatalytic reduction of CO2 to liquid fuels, J. Am. Chem. Soc, 142, 19339, 10.1021/jacs.0c09599 Han, 2021, Carbon-supported single-atom catalysts for formic acid oxidation and oxygen reduction reactions, Small, 17, 2004500, 10.1002/smll.202004500 Wang, 2021, Design concept for electrocatalysts, Nano Res Larcher, 2015, Towards greener and more sustainable batteries for electrical energy storage, Nat. Chem, 7, 19, 10.1038/nchem.2085 Meng, 2021, Electronic structure regulations of single-atom site catalysts and their effects on the electrocatalytic performances, Appl. Phys. Rev, 8, 10.1063/5.0048186 Ou, 2021, How to select effective electrocatalysts: nano or single atom?, Nano Select, 2, 492, 10.1002/nano.202000239 Liu, 2021, Bringing catalytic order out of chaos with nitrogen-doped ordered mesoporous carbon, Matter, 4, 3161, 10.1016/j.matt.2021.07.019 Yang, 2021, Machine learning: the trends of developing high-efficiency single-atom materials, Chem Catal, 1, 24, 10.1016/j.checat.2021.04.005 Wang, 2018, Heterogeneous single-atom catalysis, Nat. Rev. Chem, 2, 65, 10.1038/s41570-018-0010-1 Xiang, 2021, Recent advances in flexible batteries: from materials to applications, Nano Res, 10.1007/s12274-021-3820-2 Zhuo, 2020, Theoretical understandings of graphene-based metal single-atom catalysts: stability and catalytic performance, Chem. Rev, 120, 12315, 10.1021/acs.chemrev.0c00818 Sun, 2020, Covalency competition dominates the water oxidation structure-activity relationship on spinel oxides, Nat. Catal, 3, 554, 10.1038/s41929-020-0465-6 Lin, 2020, Directly predicting limiting potentials from easily obtainable physical properties of graphene-supported single-atom electrocatalysts by machine learning, J. Mater. Chem. A, 8, 5663, 10.1039/C9TA13404B Xu, 2018, A universal principle for a rational design of single-atom electrocatalysts, Nat. Catal, 1, 339, 10.1038/s41929-018-0063-z Peng, 2021, Toward rational design of single-atom catalysts, J. Phys. Chem. Lett, 12, 2837, 10.1021/acs.jpclett.1c00049 Yao, 2019, Engineering the electronic structure of single atom Ru sites via compressive strain boosts acidic water oxidation electrocatalysis, Nat. Catal, 4, 304, 10.1038/s41929-019-0246-2 Li, 2019, Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis, Nat. Catal, 2, 495, 10.1038/s41929-019-0279-6 Rong, 2020, Synthetic strategies of supported atomic clusters for heterogeneous catalysis, Nat. Commun, 11, 1, 10.1038/s41467-020-19571-6 Zhang, 2020, Tuning polarity of Cu–O bond in heterogeneous Cu catalyst to promote additive-free hydroboration of alkynes, Inside Chem, 6, 725 Yang, 2020, Electronic metal-support interaction of single-atom catalysts and applications in electrocatalysis, Adv. Mater, 32, 2003300, 10.1002/adma.202003300 Zhu, 2018, A metallic MoS2 nanosheet array on graphene-protected Ni foam as a highly efficient electrocatalytic hydrogen evolution cathode, J. Mater. Chem. A, 6, 16458, 10.1039/C8TA02835D Sun, 2021, Phosphorus induced electron localization of single iron sites for boosted CO2 electroreduction reaction, Angew. Chem. Int. Ed Xiong, 2021, Cobalt single atom site catalysts with ultrahigh metal loading for enhanced aerobic oxidation of ethylbenzene, Nano Res, 14, 2418, 10.1007/s12274-020-3244-4 Yang, 2020, Single-atom materials: small structures determine macroproperties, Small Struct, 2, 2000051, 10.1002/sstr.202000051 Zhu, 2020, Tuning the electrocatalytic activity of MoS2 nanosheets for hydrogen evolution reaction via cobalt-embedded nitrogen-rich graphene networks, ACS Appl. Energy Mater, 3, 129, 10.1021/acsaem.9b01770 Wang, 2021, A fundamental comprehension and recent progress in advanced Pt-based ORR nanocatalysts, Smart Mat, 2, 56 Zhang, 2021, Pd single-atom monolithic catalyst: functional 3D structure and unique chemical selectivity in hydrogenation reaction, Sci. China Mater, 64, 1, 10.1007/s40843-020-1579-7 Li, 2021, Creating high regioselectivity by electronic metal-support interaction of single-atomic-site catalyst, J. Am. Chem. Soc, 143, 15453, 10.1021/jacs.1c08088 Lei, 2020, Designing atomic active centers for hydrogen evolution electrocatalysts, Angew. Chem. Int. Ed, 59, 20794, 10.1002/anie.201914647 Zheng, 2021, Non-carbon-supported single-atom site catalysts for electrocatalysis, Energy Environ. Sci, 14, 2809, 10.1039/D1EE00248A Luo, 2021, High-throughput computational materials screening and discovery of optoelectronic semiconductors, WIREs Comput. Mol. Sci, 11, 1489, 10.1002/wcms.1489 Sun, 2019, Mapping of atomic catalyst on graphdiyne, Nanomater. Energy, 62, 754, 10.1016/j.nanoen.2019.06.008 Nørskov, 2004, Origin of the overpotential for oxygen reduction at a fuel-cell cathode, J. Phys. Chem. B, 108, 17886, 10.1021/jp047349j Sun, 2019, Metal organic frameworks derived single atom catalysts for electrocatalytic energy conversion, Nano Res, 12, 2067, 10.1007/s12274-019-2345-4 Li, 2021, Effect of Zn atom in Fe–NC catalysts for electro-catalytic reactions: theoretical considerations, Nano Res, 14, 611, 10.1007/s12274-020-3072-6 Wan, 2019, Fe–N–C electrocatalyst with dense active sites and efficient mass transport for high-performance proton exchange membrane fuel cells, Nat. Catal, 2, 259, 10.1038/s41929-019-0237-3 Zhu, 2020, Temperature impacts on oxygen reduction reaction measured by the rotating disk electrode technique, J. Phys. Chem. C, 124, 3069, 10.1021/acs.jpcc.9b10173 Iwase, 2020, Rational molecular design of electrocatalysts based on single-atom modified covalent organic frameworks for efficient oxygen reduction reaction, ACS Appl. Energy Mater, 3, 1644, 10.1021/acsaem.9b02141 Gao, 2018, Graphdiyne-supported single-atom-sized Fe catalysts for the oxygen reduction reaction: DFT predictions and experimental validations, ACS Catal, 8, 10364, 10.1021/acscatal.8b02360 He, 2019, Transition-metal single atoms anchored on graphdiyne as high-efficiency electrocatalysts for water splitting and oxygen reduction, Small Methods, 3, 1800419, 10.1002/smtd.201800419 Nørskov, 2004, Origin of the overpotential for oxygen reduction at a fuel-cell cathode, J. Phys. Chem. C, 108, 17886, 10.1021/jp047349j Vallejo, 2011, Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions, Phys. Chem. Chem. Phys, 13, 15639, 10.1039/c1cp21228a Liu, 2020, Construction and regulation of a surface protophilic environment to enhance oxygen reduction reaction electrocatalytic activity, ACS Appl. Mater. Interfaces, 12, 41269, 10.1021/acsami.0c10155 Xue, 2021, TMN4 complex embedded graphene as bifunctional electrocatalysts for high efficiency OER/ORR, J. Energy Chem, 55, 437, 10.1016/j.jechem.2020.07.018 Li, 2014, N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: theoretical considerations, J. Catal, 314, 66, 10.1016/j.jcat.2014.03.011 Wang, 2018, Understanding the roles of nitrogen configurations in hydrogen evolution: trace atomic cobalt boosts the activity of planar nitrogen-doped graphene, ACS Energy Lett, 3, 1345, 10.1021/acsenergylett.8b00522 Mao, 2019, Single transition metal atom-doped graphene supported on a nickel substrate: enhanced oxygen reduction reactions modulated by electron coupling, J. Phys. Chem. C, 123, 3703, 10.1021/acs.jpcc.8b12193 Kan, 2020, Screening effective single-atom ORR and OER electrocatalysts from Pt decorated MXenes by first-principles calculations, J. Mater. Chem. A, 8, 17065, 10.1039/D0TA04429F He, 2018, Boron-doped C3N monolayer as a promising metal-free oxygen reduction reaction catalyst: a theoretical insight, J. Phys. Chem. C, 122, 20312, 10.1021/acs.jpcc.8b05171 He, 2020, First-principles study of the oxygen reduction reaction on the boron-doped C9N4 metal-free catalyst, Appl. Surf. Sci, 527, 146828, 10.1016/j.apsusc.2020.146828 Chen, 2021, Atomic-level modulation of electronic density of metal−organic frameworks-derived Co single-atom sites to enhance oxygen reduction performance, Angew. Chem. Int. Ed, 60, 3212, 10.1002/anie.202012798 Han, 2021, An adjacent atomic platinum site enables single-atom iron with high oxygen reduction reaction performance, Angew. Chem. Int. Ed, 60, 19262, 10.1002/anie.202105186 Wang, 2021, High-throughput screening of carbon-supported single metal atom catalysts for oxygen reduction reaction, Nano Res Lu, 2016, Electrocatalysts for hydrogen oxidation and evolution reactions, Sci. China Mater, 59, 217, 10.1007/s40843-016-0127-9 Roßner, 2019, Electrochemical energy conversion on intermetallic compounds: a review, ACS Catal, 9, 2018, 10.1021/acscatal.8b04566 Strmcnik, 2007, Relationship between the surface coverage of spectator species and the rate of electrocatalytic reactions, J. Phys. Chem. C, 111, 18672, 10.1021/jp0756146 Schmidt, 2002, Temperature dependent surface electrochemistry on Pt single crystals in alkaline electrolytes: Part 2. The hydrogen evolution/oxidation reaction, J. Electroanal. Chem, 524, 252, 10.1016/S0022-0728(02)00683-6 Markovic, 2002, Surface science studies of model fuel cell electrocatalysts, Sci. Rep, 45, 117, 10.1016/S0167-5729(01)00022-X Markovica, 1996, Hydrogen electrochemistry on platinum low-index single-crystal surfaces in alkaline solution, J. Chem. Soc. Faraday. Trans, 92, 3719, 10.1039/FT9969203719 Greeley, 2012, The road from animal electricity to green energy: combining experiment and theory in electrocatalysis, Energy Environ. Sci, 5, 9246, 10.1039/c2ee21754f Danilovic, 2012, The effect of noncovalent interactions on the HOR, ORR, and HER on Ru, Ir, and Ru0.50 Ir0.50 metal surfaces in alkaline environments, Electrocatalysis, 3, 221, 10.1007/s12678-012-0100-7 Subbaraman, 2012, Origin of anomalous activities for electrocatalysts in alkaline electrolytes, J. Phys. Chem. C, 116, 22231, 10.1021/jp3075783 Strmcnik, 2008, Adsorption of hydrogen on Pt (111) and Pt (100) surfaces and its role in the HOR, Electrochem. Commun, 10, 1602, 10.1016/j.elecom.2008.08.019 Tomas, 2015, Tens of thousands of atoms replaced by one, Nature, 525, 325, 10.1038/525325a Arico, 2005, Nanostructured materials for advanced energy conversion and storage devices, Nat. Mater, 4, 366, 10.1038/nmat1368 Lai, 2016, Concave and duck web-like platinum nanopentagons with enhanced electrocatalytic properties for formic acid oxidation, J. Mater. Chem. A, 4, 807, 10.1039/C5TA08882H Vidal-Iglesias, 2013, Towards more active and stable electrocatalysts for formic acid electrooxidation: antimony-decorated octahedral platinum nanoparticles, Angew. Chem. Int. Ed, 52, 964, 10.1002/anie.201207517 Su, 2015, The facile synthesis of single crystalline palladium arrow-headed tripods and their application in formic acid electro-oxidation, Chem. Commun, 51, 7195, 10.1039/C5CC00353A Yang, 2014, One-pot synthesis of graphene-supported monodisperse Pd nanoparticles as catalyst for formic acid electro-oxidation, Sci. Rep, 4, 4501, 10.1038/srep04501 Sial, 2018, Multimetallic nanosheets: synthesis and applications in fuel cells, Chem. Soc. Rev, 47, 6175, 10.1039/C8CS00113H Ji, 2010, Nanocrystalline intermetallics on mesoporous carbon for direct formic acid fuel cell anodes, Nat. Chem, 2, 286, 10.1038/nchem.553 Tian, 2007, Synthesis of tetrahexahedral platinum nanocrystals with high-index facets and high electro-oxidation activity, Science, 316, 732, 10.1126/science.1140484 Duchesne, 2018, Golden single-atomic-site platinum electrocatalysts, Nat. Mater, 17, 1033, 10.1038/s41563-018-0167-5 Liu, 2016, Microbial synthesis of highly dispersed PdAu alloy for enhanced electrocatalysis, Sci. Adv, 2, 1600858, 10.1126/sciadv.1600858 Perales-Rondon, 2014, Oxidation mechanism of formic acid on the bismuth adatom-modified Pt (111) surface, J. Am. Chem. Soc, 136, 13110, 10.1021/ja505943h Xi, 2017, Stabilizing CuPd nanoparticles via CuPd coupling to WO2.72 nanorods in electrochemical oxidation of formic acid, J. Am. Chem. Soc, 139, 15191, 10.1021/jacs.7b08643 Chang, 2014, An effective Pd–Ni2P/C anode catalyst for direct formic acid fuel cells, Angew. Chem. Int. Ed, 53, 122, 10.1002/anie.201308620 Rong, 2016, Kinetically controlling surface structure to construct defect-rich intermetallic nanocrystals: effective and stable catalysts, Adv. Mater, 28, 2540, 10.1002/adma.201504831 Niu, 2011, Oleylamine-mediated shape evolution of palladium nanocrystals, Angew. Chem. Int. Ed, 50, 6315, 10.1002/anie.201100512 Huang, 2011, Freestanding palladium nanosheets with plasmonic and catalytic properties, Nat. Nanotechnol, 6, 28, 10.1038/nnano.2010.235 He, 2017, Inflating hollow nanocrystals through a repeated kirkendall cavitation process, Nat. Commun, 8, 1261, 10.1038/s41467-017-01258-0 Long, 2017, Isolation of Cu atoms in Pd lattice: forming highly selective sites for photocatalytic conversion of CO2 to CH4, J. Am. Chem. Soc, 139, 4486, 10.1021/jacs.7b00452 Peng, 2018, Pt single atoms embedded in the surface of Ni nanocrystals as highly active catalysts for selective hydrogenation of nitro compounds, Nano Lett, 18, 3785, 10.1021/acs.nanolett.8b01059 Mao, 2020, Isolated Ni atoms dispersed on Ru nanosheets: high-performance electrocatalysts toward hydrogen oxidation reaction, Nano Lett, 20, 3442, 10.1021/acs.nanolett.0c00364 Xiong, 2020, Single-atom Rh/N-doped carbon electrocatalyst for formic acid oxidation, Nat. Nanotechnol, 15, 390, 10.1038/s41565-020-0665-x Li, 2020, Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host–guest strategy, Nat. Chem, 12, 764, 10.1038/s41557-020-0473-9 Inamdar, 2020, A robust nonprecious CuFe composite as a highly efficient bifunctional catalyst for overall electrochemical water splitting, Small, 16, 1905884, 10.1002/smll.201905884 Chandrasekaran, 2019, Recent advances in metal sulfides: from controlled fabrication to electrocatalytic, photocatalytic and photoelectrochemical water splitting and beyond, Chem. Soc. Rev, 48, 4178, 10.1039/C8CS00664D Wang, 2019, A nanosized CoNi hydroxide@ hydroxysulfide core–shell heterostructure for enhanced oxygen evolution, Adv. Mater, 31, 1805658, 10.1002/adma.201805658 Kibsgaard, 2019, Considerations for the scaling-up of water splitting catalysts, Nat. Energy, 4, 430, 10.1038/s41560-019-0407-1 Seh, 2017, Combining theory and experiment in electrocatalysis: Insights into materials design, Science, 355, 146, 10.1126/science.aad4998 Dotan, 2019, Decoupled hydrogen and oxygen evolution by a two-step electrochemical–chemical cycle for efficient overall water splitting, Nat. Energy, 4, 786, 10.1038/s41560-019-0462-7 Hui, 2018, Overall water splitting by graphdiyne-exfoliated and -sandwiched layered double-hydroxide nanosheet arrays, Nat. Commun, 9, 5309, 10.1038/s41467-018-07790-x Wang, 2019, A general method to ultrathin bimetal−MOF nanosheets arrays via in situ transformation of layered double hydroxides arrays, Small, 15, 1804761, 10.1002/smll.201804761 Wang, 2021, Structure inheritance strategy from MOF to edge-enriched NiFe−LDH array for enhanced oxygen evolution reaction, Appl. Catal. B Environ, 298, 120580, 10.1016/j.apcatb.2021.120580 Ha, 2021, Tuning metal single atoms embedded in NxCy moieties toward high-performance electrocatalysis, Energy Environ. Sci, 14, 3455, 10.1039/D1EE00154J Chen, 2018, Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network, J. Mater. Chem. A, 6, 11252, 10.1039/C8TA02555J Zhou, 2019, Computational screening of transition-metal single atom doped C9N4 monolayers as efficient electrocatalysts for water splitting, Nanoscale, 11, 18169, 10.1039/C9NR05991A Yang, 2021, The electronic metal-support interaction directing the design of single atomic site catalysts: achieving high efficiency towards hydrogen evolution, Angew. Chem. Int. Ed, 60, 19085, 10.1002/anie.202107123 Brillas, 2009, Electro-Fenton process and related electrochemical technologies based on Fenton's reaction chemistry, Chem. Rev, 109, 6570, 10.1021/cr900136g Agarwal, 2017, Aqueous Au−Pd colloids catalyze selective CH4 oxidation to CH3OH with O2 under mild conditions, Science, 358, 223, 10.1126/science.aan6515 Xi, 2021, Highly active, selective, and stable Pd single-atom catalyst anchored on N-doped hollow carbon sphere for electrochemical H2O2 synthesis under acidic conditions, J. Catal, 393, 313, 10.1016/j.jcat.2020.11.020 Xia, 2019, Direct electrosynthesis of pure aqueous H2O2 solutions up to 20% by weight using a solid electrolyte, Science, 366, 226, 10.1126/science.aay1844 Jung, 2020, Recent advances in electrochemical oxygen reduction to H2O2: catalyst and cell design, ACS Energy Lett, 5, 1881, 10.1021/acsenergylett.0c00812 Zhang, 2020, Tailoring the electrochemical production of H2O2: strategies for the rational design of high-performance electrocatalysts, Small, 16, 1902845, 10.1002/smll.201902845 Jiang, 2018, Selective electrochemical H2O2 production through two-electron oxygen electrochemistry, Adv. Energy Mater, 8, 1801909, 10.1002/aenm.201801909 Zhang, 2012, The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology, Phys. Chem. Chem. Phys, 14, 16552, 10.1039/c2cp41392b Guo, 2019, Simultaneously achieving high activity and selectivity toward two-electron O2 electroreduction: the power of single-atom catalysts, ACS Catal, 9, 11042, 10.1021/acscatal.9b02778 Gao, 2020, Enabling direct H2O2 production in acidic media through rational design of transition metal single atom catalyst, Inside Chem, 6, 658 Choi, 2016, Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst, Nat. Commun, 7, 10922, 10.1038/ncomms10922 Gao, 2020, Enabling direct H2O2 production in acidic media through rational design of transition metal single atom catalyst, Inside Chem, 6, 658 Deng, 2018, Electrocatalytic nitrogen reduction at low temperature, Joule, 2, 846, 10.1016/j.joule.2018.04.014 Foster, 2018, Catalysts for nitrogen reduction to ammonia, Nat. Catal, 1, 490, 10.1038/s41929-018-0092-7 Shipman, 2017, Recent progress towards the electrosynthesis of ammonia from sustainable resources, Catal. Today, 286, 57, 10.1016/j.cattod.2016.05.008 Erisman, 2008, How a century of ammonia synthesis changed the world, Nat. Geosci, 1, 636, 10.1038/ngeo325 Guo, 2019, Electrochemical nitrogen fixation and utilization: theories, advanced catalyst materials and system design, Chem. Soc. Rev, 48, 5658, 10.1039/C9CS00159J Yu, 2018, Boron-doped graphene for electrocatalytic N2 reduction, Joule, 2, 1610, 10.1016/j.joule.2018.06.007 Lv, 2018, Defect engineering metal-free polymeric carbon nitride electrocatalyst for effective nitrogen fixation under ambient conditions, Angew. Chem. Int. Ed, 57, 10246, 10.1002/anie.201806386 Wan, 2019, Heterogeneous electrocatalysts design for nitrogen reduction reaction under ambient conditions, Mater. Today, 27, 69, 10.1016/j.mattod.2019.03.002 Hui, 2019, Highly efficient and selective generation of ammonia and hydrogen on a graphdiyne-based catalyst, J. Am. Chem. Soc, 141, 10677, 10.1021/jacs.9b03004 Lin, 2017, Intercalating Ti2Nb14O39 anode materials for fast-charging, high-capacity and safe lithium-ion batteries, Small, 13, 1702903, 10.1002/smll.201702903 Zhao, 2019, Single Mo1(Cr1) atom on nitrogen-doped graphene enables highly selective electroreduction of nitrogen into ammonia, ACS Catal, 9, 3419, 10.1021/acscatal.8b05061 Li, 2016, Conversion of dinitrogen to ammonia by FeN3-embedded graphene, J. Am. Chem. Soc, 138, 8706, 10.1021/jacs.6b04778 Ling, 2018, Single molybdenum atom anchored on N-doped carbon as a promising electrocatalyst for nitrogen reduction into ammonia at ambient conditions, J. Phys. Chem. C, 122, 16842, 10.1021/acs.jpcc.8b05257 Zhao, 2017, Single Mo atom supported on defective boron nitride monolayer as an efficient electrocatalyst for nitrogen fixation: a computational study, J. Am. Chem. Soc, 139, 12480, 10.1021/jacs.7b05213 Wang, 2018, Atomically dispersed Au-1 catalyst towards efficient electrochemical synthesis of ammonia, Sci. Bull., 63, 1246, 10.1016/j.scib.2018.07.005 Geng, 2018, Achieving a record-high yield rate of 120.9 for N2 electrochemical reduction over Ru single-atom catalysts, Adv. Mater, 30, 1803498, 10.1002/adma.201803498 Liu, 2021, Computational design of single Mo atom anchored defective boron phosphide monolayer as a high-performance electrocatalyst for the nitrogen reduction reaction, Energy Environ. Mater, 4, 255, 10.1002/eem2.12120 Tong, 2020, Vacancy engineering of Iron-doped W18O49 nanoreactors for low-barrier electrochemical nitrogen reduction, Angew. Chem. Int. Ed, 59, 7356, 10.1002/anie.202002029 Chu, 2012, Opportunities and challenges for a sustainable energy future, Nature, 488, 294, 10.1038/nature11475 Luna, 2019, What would it take for renewably powered electrosynthesis to displace petrochemical processes?, Science, 364, 350 Ren, 2019, Molecular electrocatalysts can mediate fast, selective CO2 reduction in a flow cell, Science, 365, 367, 10.1126/science.aax4608 Wu, 2019, Domino electroreduction of CO2 to methanol on a molecular catalyst, Nature, 575, 639, 10.1038/s41586-019-1760-8 Xu, 2020, Highly selective electrocatalytic CO2 reduction to ethanol by metallic clusters dynamically formed from atomically dispersed copper, Nat. Energy, 5, 623, 10.1038/s41560-020-0666-x Arquer, 2020, CO2 electrolysis to multicarbon products at activities greater than 1 A cm−2, Science, 367, 661, 10.1126/science.aay4217 Ma, 2020, Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C–C coupling over fluorine-modified copper, Nat. Catal, 3, 478, 10.1038/s41929-020-0450-0 Sun, 2019, Structure-activity relationships in metal organic framework derived mesoporous nitrogen-doped carbon containing atomically dispersed iron sites for CO2 electrochemical reduction, J. Catal, 378, 320, 10.1016/j.jcat.2019.09.013 Zhang, 2021, Silver single-atom catalyst for efficient electrochemical CO2 reduction synthesized from thermal transformation and surface reconstruction, Angew. Chem. Int. Ed, 60, 6170, 10.1002/anie.202014718 Huang, 2021, CO2 electrolysis to multicarbon products in strong acid, Science, 372, 1074, 10.1126/science.abg6582 Chen, 2021, Lewis acid site-promoted single-atomic Cu catalyzes electrochemical CO2 methanation, Nano Lett, 10.1021/acs.nanolett.1c02502 Ji, 2020, Rare-earth single erbium atoms for enhanced photocatalytic CO2 reduction, Angew. Chem. Int. Ed, 59, 10651, 10.1002/anie.202003623 Ge, 2019, Palladium single atoms on TiO2 as a photocatalytic sensing platform for analyzing organophosphorus pesticide chlorpyrifos, Angew. Chem. Int. Ed, 131, 232 Jing, 2021, Electronics and coordination engineering of atomic cobalt trapped by oxygen-driven defects for efficient cathode in solar cells, Nanomater. Energy, 89, 106365, 10.1016/j.nanoen.2021.106365 Jing, 2021, Atomic evolution of metal−organic frameworks into Co−N3 coupling vacancies by cooperative cascade protection strategy for promoting triiodide reduction, J. Phys. Chem. C, 125, 6147, 10.1021/acs.jpcc.1c01201 Cui, 2021, Atomically dispersed Pt-N3C1 sites enabling efficient and selective electrocatalytic C–C bond cleavage in lignin models under ambient conditions, J. Am. Chem. Soc, 143, 9429, 10.1021/jacs.1c02328 Zhuang, 2020, Single-atom catalysis enables long-life, high-energy lithium-sulfur batteries, Nano Res, 13, 1856, 10.1007/s12274-020-2827-4 Xiao, 2019, Computational screening of cathode coatings for solid-state batteries, Joule, 3, 1252, 10.1016/j.joule.2019.02.006 Guo, 2019, A phase transformation-resistant electrode enabled by a MnO2-confined effect for enhanced energy storage, Adv. Funct. Mater, 29, 1901342, 10.1002/adfm.201901342 Zhan, 2019, Computational screening of MXene electrodes for pseudocapacitive energy storage, J. Phys. Chem. C, 123, 315, 10.1021/acs.jpcc.8b11608 Liang, 2020, A Novel Single-atom electrocatalyst Ti1/rGO for efficient cathodic reduction in hybrid photovoltaics, Adv. Mater, 32, 2000478, 10.1002/adma.202000478 Chen, 2016, Theoretical study of heteroatom doping in tuning the catalytic activity of graphene for triiodide reduction, ACS Catal, 6, 6804, 10.1021/acscatal.6b01242 Zhang, 2020, Single-atom site catalysts for environmental catalysis, Nano Res, 13, 3165, 10.1007/s12274-020-2994-3 Zhang, 2020, Controlling N-doping type in carbon to boost single-atom site Cu catalyzed transfer hydrogenation of quinoline, Nano Res, 13, 3082, 10.1007/s12274-020-2977-4 Zhao, 2021, A heterogeneous iridium single-atom-site catalyst for highly regioselective carbenoid O–H bond insertion, Nature Catal, 4, 523, 10.1038/s41929-021-00637-7 Ji, 2021, Matching the kinetics of natural enzymes with a single-atom iron nanozyme, Nat. Catal, 4, 407, 10.1038/s41929-021-00609-x Wang, 2018, Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications, Natl. Sci. Rev, 5, 327, 10.1093/nsr/nwx119