Single atom catalysts supported on cyclo[18]carbon and its allotropes (B9N9 and Al9N9) for the hydrogen evolution and oxygen evolution reactions

Surfaces and Interfaces - Tập 42 - Trang 103319 - 2023
Nuha Wazzan1, Prafulla K Jha2
1Chemistry Department, Faculty of Science, King Abdulaziz University, P.O Box 42805, Jeddah, 21589, Saudi Arabia
2Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, Gujarat 390002, India

Tài liệu tham khảo

Mohanty, 2020, The role of Se vacancies and Fe doping of nickel selenide in the water oxidation reaction, Sustain. Energy Fuels, 4, 3058, 10.1039/C9SE01208G Tripathy, 2022, Cobalt metal organic framework (Co-MOF) derived CoSe2/C hybrid nanostructures for the electrochemical hydrogen evolution reaction supported by DFT studies, New J. Chem., 46, 2730, 10.1039/D1NJ05528C Samantara, 2021, Enhanced oxygen evolution reaction with a ternary hybrid of patronite-carbon nanotube-reduced graphene oxide: a synergy between experiments and theory, ACS Appl. Mater. Interfaces, 13, 35828, 10.1021/acsami.1c09927 Samal, 2021, Experimental and theoretical realization of an advanced bifunctional 2D δ-MnO2 electrode for supercapacitor and oxygen evolution reaction via defect engineering, Int. J. Hydrog. Energy, 46, 28028, 10.1016/j.ijhydene.2021.06.054 Shinde, 2021, Promising 2D/2D MoTe2/Ti3C2Tx hybrid materials for boosted hydrogen evolution reaction, ACS Appl. Energy Mater., 4, 11886, 10.1021/acsaem.1c02914 Wang, 2021, Hydrogen production from water electrolysis: role of catalysts, Nano Converg., 8, 4, 10.1186/s40580-021-00254-x Hansen, 2021, Is there anything better than Pt for HER?, ACS Energy Lett., 6, 1175, 10.1021/acsenergylett.1c00246 Reier, 2012, Electrocatalytic oxygen evolution reaction (OER) on Ru, Ir, and pt catalysts: A comparative study of nanoparticles and bulk materials, ACS Catal., 2, 1765, 10.1021/cs3003098 Kaiser, 2020, Single-atom catalysts across the periodic table, Chem. Rev., 120, 11703, 10.1021/acs.chemrev.0c00576 Yang, 2013, Single-atom catalysts: a new frontier in heterogeneous catalysis, Acc. Chem. Res., 46, 1740, 10.1021/ar300361m Cheng, 2019, Single-atom catalysts: from design to application, Electrochem. Energy Rev., 2, 539, 10.1007/s41918-019-00050-6 Chen, 2018, Single-atom catalysts: synthetic strategies and electrochemical applications, Joule, 2, 1242, 10.1016/j.joule.2018.06.019 Zhang, 2022, Applications of single-atom catalysts, Nano Res., 15, 38, 10.1007/s12274-021-3479-8 Ali, 2021, A review on the recent developments in zirconium and carbon-based catalysts for photoelectrochemical water-splitting, Int. J. Hydrog. Energy, 46, 18257, 10.1016/j.ijhydene.2021.02.202 Wang, 2019, Electronic and structural engineering of carbon-based metal-free electrocatalysts for water splitting, Adv. Mater., 31, 1 Eftekhari, 2017, Electrocatalysts for hydrogen evolution reaction, Int. J. Hydrog. Energy, 42, 11053, 10.1016/j.ijhydene.2017.02.125 Hossain, 2019, Rational design of graphene-supported single atom catalysts for hydrogen evolution reaction, Adv. Energy Mater., 9, 1, 10.1002/aenm.201803689 Xu, 2019, The synergetic effect of Ni and Fe Bi-metal single atom catalysts on graphene for highly efficient oxygen evolution reaction, Front. Mater., 6, 1, 10.3389/fmats.2019.00271 Zhou, 2019, Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: A theoretical study, Phys. Chem. Chem. Phys., 21, 3024, 10.1039/C8CP06755D Sredojević, 2020, Hydrogen evolution reaction over single-atom catalysts based on metal adatoms at defected graphene and h-BN, J. Phys. Chem. C, 124, 16860, 10.1021/acs.jpcc.0c01151 Ullah, 2021, High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight, Int. J. Hydrog. Energy, 46, 37814, 10.1016/j.ijhydene.2021.09.063 Xue, 2018, Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution, Nat. Commun., 9, 10.1038/s41467-018-03896-4 He, 2019, Transition-metal single atoms anchored on graphdiyne as high-efficiency electrocatalysts for water splitting and oxygen reduction, Small Methods, 3, 1, 10.1002/smtd.201800419 Chen, 2021, Rh@C8N8 monolayer as a promising single-atom-catalyst for overall water splitting, Appl. Surf. Sci., 549, 10.1016/j.apsusc.2021.149320 Zhu, 2019, Size effect of Pt co-catalyst on photocatalytic efficiency of g-C3N4 for hydrogen evolution, Appl. Surf. Sci., 464, 36, 10.1016/j.apsusc.2018.09.061 Zhang, 2018, Transition metal anchored C2N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions, J. Mater. Chem. A, 6, 11446, 10.1039/C8TA03302A Zhou, 2019, Computational screening of transition-metal single atom doped C9N4 monolayers as efficient electrocatalysts for water splitting, Nanoscale, 11, 18169, 10.1039/C9NR05991A Agwamba, 2023, Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density functional theory (DFT) study, Mater. Chem. Phys., 297, 10.1016/j.matchemphys.2023.127374 Allangawi, 2023, First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction, Int. J. Hydrog. Energy, 1 Allangawi, 2023, Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER), Mater. Sci. Semicond. Process., 153, 10.1016/j.mssp.2022.107164 Kaiser, 2019, An sp-hybridized molecular carbon allotrope, cyclo[18]carbon, Science, 365, 1299, 10.1126/science.aay1914 Charistos, 2020, Induced magnetic field in sp-hybridized carbon rings: Analysis of double aromaticity and antiaromaticity in cyclo[2N] carbon allotropes, Phys. Chem. Chem. Phys., 22, 9240, 10.1039/D0CP01252A Hou, 2020, A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al), J. Mol. Model., 26, 10.1007/s00894-020-04520-3 Vadalkar, 2022, An Ab-initio study of the C 18 nanocluster for hazardous gas sensor application, ChemistrySelect, 7, 10.1002/slct.202103874 Vadalkar, 2022, Adsorption of HCN on pristine and Al/Si/P decorated C18 nanocluster: a first principles study, Mater. Today Proc., 67, 229, 10.1016/j.matpr.2022.06.460 Sajid, 2022, Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach, Surf. Interfaces, 30 Hou, 2022, Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives, Comput. Theor. Chem., 1207, 10.1016/j.comptc.2021.113512 Wu, 2022, Model of B9N9 response under external electric field: geometry, electronic properties, reaction activity, Molecules, 27, 1714, 10.3390/molecules27051714 Patel, 2022, Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application, J. Mol. Liq., 352, 10.1016/j.molliq.2022.118702 Allangawi, 2023, Investigation of the cyclo[12]carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction, Mater. Sci. Semicond. Process., 162, 10.1016/j.mssp.2023.107544 Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. Chai, 2008, Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections, Phys. Chem. Chem. Phys., 10, 6615, 10.1039/b810189b O'BOYLE, 2008, Software news and updates gabedit — a graphical user interface for computational chemistry softwares, J. Comput. Chem., 29, 839, 10.1002/jcc.20823 Chodvadiya, 2023, Defects and doping engineered two-dimensional o-B2N2 for hydrogen evolution reaction catalyst: Insights from DFT simulation, Int. J. Hydrog. Energy, 48, 5138, 10.1016/j.ijhydene.2022.10.211 Chodvadiya, 2022, Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction, Int. J. Hydrog. Energy, 47, 41733, 10.1016/j.ijhydene.2022.02.159 Chodvadiya, 2023, Transition metal atoms anchored 2D holey graphyne for hydrogen evolution reaction: Acumen from DFT simulation, Int. J. Hydrog. Energy, 48, 18326, 10.1016/j.ijhydene.2023.01.246 Chodvadiya, 2021, Enhancement in the catalytic activity of two-dimensional α-CN by B, Si and P doping for hydrogen evolution and oxygen evolution reactions, Int. J. Hydrog. Energy, 46, 22478, 10.1016/j.ijhydene.2021.04.080 Dashti, 2021, Morphological engineering of carbon-based materials: in the quest of efficient catalysts for overall water splitting, Int. J. Hydrog. Energy, 46, 7284, 10.1016/j.ijhydene.2020.11.220 Bajdich, 2013, Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water, J. Am. Chem. Soc., 135, 13521, 10.1021/ja405997s Giulimondi, 2023, Challenges and opportunities in engineering the electronic structure of single-atom catalysts, ACS Catal., 13, 2981, 10.1021/acscatal.2c05992 Hossain, 2020, An ab-initio study of the B35 boron nanocluster for application as atmospheric Gas (NO, NO2, N2O, NH3) sensor, Chem. Phys. Lett., 754, 10.1016/j.cplett.2020.137701