UM
Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction
Li,Feifei1; Ai,Haoqiang2; Shi,Changmin3; Lo,Kin Ho2; Pan,Hui1,4
2021
Source PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
AbstractElectrochemical 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
Language英语
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Cited Times [WOS]:2   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorPan,Hui
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
Li,Feifei,Ai,Haoqiang,Shi,Changmin,et al. Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction[J]. International Journal of Hydrogen Energy,2021.
APA Li,Feifei,Ai,Haoqiang,Shi,Changmin,Lo,Kin Ho,&Pan,Hui.(2021).Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction.International Journal of Hydrogen Energy.
MLA Li,Feifei,et al."Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction".International Journal of Hydrogen Energy (2021).
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