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Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction
Feifei Li1; Haoqiang Ai2; Changmin Shi3; Kin Ho Lo2; Hui Pan1,4
2021-04-06
Source PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
Volume46Issue:24Pages:12886-12896
Abstract

Electrochemical CO reduction reaction (CORR) is an efficient way in the utilization of CO. In this work, single transition-metal (TM) atom (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) anchored on two-dimensional (2D) TiCN are designed for CORR using density-functional-theory (DFT) calculation. We show that TiCN serves as an excellent substrate to support single atom catalysts (SACs), compared to TiCO and TiCF. We find that the Sc, Ti and V supported on TiCN show high catalytic activities to produce CO with a low overpotential of 0.37, 0.27, and 0.23 eV, respectively. Differently, the Mn and Fe on TiCN are catalytically active for the production of HCOOH with a low overpotential of 0.32 and 0.43 eV, respectively. We further show that the negatively charged TM-TiCN can capture and activate CO more effectively, and the catalytic activity and selectivity can be significantly tuned by injecting extra electrons.

KeywordCo2 Reduction Reaction Dft Calculations Mxenes N- Functionalized Ti2c Single Atom Catalysts (Sacs)
DOI10.1016/j.ijhydene.2021.01.096
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000632350100003
Scopus ID2-s2.0-85100828046
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Cited Times [WOS]:14   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionDEPARTMENT OF ELECTROMECHANICAL ENGINEERING
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorHui Pan
Affiliation1.Institute of Applied Physics and Materials Engineering,University of Macau,China
2.Department of Electromechanical Engineering,Faculty of Science and Technology,University of Macau,999078,China
3.Institute of Condensed Matter Physics,School of Physics and Electric Engineering,Linyi University,Linyi,China
4.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
Feifei Li,Haoqiang Ai,Changmin Shi,et al. Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction[J]. International Journal of Hydrogen Energy,2021,46(24):12886-12896.
APA Feifei Li,Haoqiang Ai,Changmin Shi,Kin Ho Lo,&Hui Pan.(2021).Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction.International Journal of Hydrogen Energy,46(24),12886-12896.
MLA Feifei Li,et al."Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction".International Journal of Hydrogen Energy 46.24(2021):12886-12896.
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