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Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction
Li, FF; Ai, HQ; Shi, C; Lo, K. H.; Pan, H.
2021-04-06
Source PublicationInt. J. Hydrogen Energy
ISSN0360-3199
Pages12886-12896
Abstract

Electrochemical CO2 reduction reaction (CO2RR) is an efficient way in the utilization of CO2. In this work, single transition-metal (TM) atom (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) anchored on two-dimensional (2D) Ti2CN2 are designed for CO2RR using density-functional-theory (DFT) calculation. We show that Ti2CN2 serves as an excellent substrate to support single atom catalysts (SACs), compared to Ti2CO2 and Ti2CF2. We find that the Sc, Ti and V supported on Ti2CN2 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 Ti2CN2 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-Ti2CN2 can capture and activate CO2 more effectively, and the catalytic activity and selectivity can be significantly tuned by injecting extra electrons.

KeywordSingle TransitiOn Metal Atom Catalysts On Ti2cn2 For Efficient Co2 reductiOn reactiOn
DOI10.1016/j.ijhydene.2021.01.096
URLView the original
Language英語English
The Source to ArticlePB_Publication
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Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
Corresponding AuthorPan, H.
Recommended Citation
GB/T 7714
Li, FF,Ai, HQ,Shi, C,et al. Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction[J]. Int. J. Hydrogen Energy, 2021, 12886-12896.
APA Li, FF., Ai, HQ., Shi, C., Lo, K. H.., & Pan, H. (2021). Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction. Int. J. Hydrogen Energy, 12886-12896.
MLA Li, FF,et al."Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction".Int. J. Hydrogen Energy (2021):12886-12896.
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