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High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2to CH4with High Selectivity and Low Limiting Potential
Wang, Shuo1; Li, Lei2; Li, Jing1; Yuan, Chengzong1; Kang, Yao1; Hui, Kwan San3; Zhang, Jintao4; Bin, Feng5; Fan, Xi6; Chen, Fuming7; Hui, Kwun Nam1
2021-04-08
Source PublicationJournal of Physical Chemistry C
ISSN1932-7447
Volume125Issue:13Pages:7155-7165
AbstractSignificant challenges remain for developing efficient catalysts in an electrochemical multielectron CO2 reduction reaction (CO2RR), which usually suffers from poor activity and selectivity. Motivated by the recent experimental progress in fabricating dual-metal atom catalysts (DMACs) in N-doped graphene materials (graphene-N6V4; N: nitrogen and V: vacancy), we sampled eight types of homonuclear (N6V4-M2, M = Cr, Mn, Fe, Co, Ni, Cu, Pd, and Ag) catalysts and 28 types of heteronuclear (N6V4-M1M2) catalysts to study CO2RR activity via first-principles high-throughput screening. Using stability, activity, and selectivity as indicators along with the broken conventional scaling relationship, N6V4-AgCr was selected as a promising candidate for deep CO2 reduction to methane with a low overpotential of 0.55 V after two screening rounds. Further analysis showed that a frustrated Lewis pair, formed between metal and the para-N, owing to the difference in the electronic arrangement of the d orbitals of various transition metals, caused a difference in the spin polarization of the systems and affected the catalytic performance of each DMAC. Our work not only provides a solid strategy for screening potential catalysts but also demonstrates that their CO2 reduction activities originate from the various atomic and electronic structures of DMACs.
DOI10.1021/acs.jpcc.0c10802
URLView the original
Language英語English
Scopus ID2-s2.0-85104928901
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Cited Times [WOS]:1   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Avenida da Universidade, 999078, Macao
2.Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, University of Science and Technology of China, Hefei, 230026, China
3.School of Engineering, Faculty of Science, University of East Anglia, Norwich, NR4 7TJ, United Kingdom
4.School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, China
5.State Key Laboratory of High-Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, Beijing, 100190, China
6.Ningbo Institute of Materials Technology Engineering, Chinese Academy of Sciences, Ningbo, 315201, China
7.Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics and Telecommunication Engineering, South China Normal University, Guangdong, 510006, China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Wang, Shuo,Li, Lei,Li, Jing,et al. High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2to CH4with High Selectivity and Low Limiting Potential[J]. Journal of Physical Chemistry C,2021,125(13):7155-7165.
APA Wang, Shuo,Li, Lei,Li, Jing,Yuan, Chengzong,Kang, Yao,Hui, Kwan San,Zhang, Jintao,Bin, Feng,Fan, Xi,Chen, Fuming,&Hui, Kwun Nam.(2021).High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2to CH4with High Selectivity and Low Limiting Potential.Journal of Physical Chemistry C,125(13),7155-7165.
MLA Wang, Shuo,et al."High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2to CH4with High Selectivity and Low Limiting Potential".Journal of Physical Chemistry C 125.13(2021):7155-7165.
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