Residential College | false |
Status | 已發表Published |
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 Publication | Int. J. Hydrogen Energy |
ISSN | 0360-3199 |
Pages | 12886-12896 |
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. |
Keyword | Single TransitiOn Metal Atom Catalysts On Ti2cn2 For Efficient Co2 reductiOn reactiOn |
DOI | 10.1016/j.ijhydene.2021.01.096 |
URL | View the original |
Language | 英語English |
The Source to Article | PB_Publication |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY |
Corresponding Author | Pan, 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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