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Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity
Wu, Rucheng1; Liu, Di1; Geng, Jiazhong1; Bai, Haoyun1; Li, Feifei1; Zhou, Pengfei1; Pan, Hui1,2
2022-11-15
Source PublicationApplied Surface Science
ISSN0169-4332
Volume602
Abstract

The ever-increasing concentration of carbon dioxide (CO) in atmosphere has been resulting in disastrous effect on the nature and environment. Among the various methods for the CO reduction, the electrochemical reduction of CO (e-CORR) into fuels is considered to be much more effective. In this work, we find that the single atom catalysts (SACs) (SACs = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) can be firmly anchored on the N-terminated TiN(1 1 1) surface because of high binding energies on the basis of density-functional theory calculations. We show that the SACs on the N-terminate of TiN(1 1 1) can greatly reduce the energy barrier for e-CORR and improve the selectivity of products. SACs, including Sc, Ti, and V, show a high catalytic performance to produce CH with a low limiting potential of 0.68, 0.22, and 0.48 eV, respectively. Both CH and CHO can be obtained on SAC-Ni with the potential-determining step (PDS) of 0.77 eV. SAC-Cu can produce CH and CHOH. Our findings demonstrate that N-terminated surface is suitable for anchoring SACs and the catalytic performance for e-CORR, such as overpotential and selectivity, can be optimized by using different transition metals, which provides a great way for the convertion CO into fuels.

KeywordDensity-functional-theory Calculations Electrochemical Co2 Reduction Reaction (e-Co2rr) N-terminated Tin Single-atom Catalysts (Sacs)
DOI10.1016/j.apsusc.2022.154239
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000854156700003
Scopus ID2-s2.0-85134699871
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Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Affiliation1.Institute of Applied Physics and Materials Engineering, University of Macau, Macao, China
2.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Wu, Rucheng,Liu, Di,Geng, Jiazhong,et al. Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity[J]. Applied Surface Science,2022,602.
APA Wu, Rucheng,Liu, Di,Geng, Jiazhong,Bai, Haoyun,Li, Feifei,Zhou, Pengfei,&Pan, Hui.(2022).Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity.Applied Surface Science,602.
MLA Wu, Rucheng,et al."Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity".Applied Surface Science 602(2022).
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