Residential College | false |
Status | 已發表Published |
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 Publication | International Journal of Hydrogen Energy |
ISSN | 0360-3199 |
Volume | 46Issue: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. |
Keyword | Co2 Reduction Reaction Dft Calculations Mxenes N- Functionalized Ti2c Single Atom Catalysts (Sacs) |
DOI | 10.1016/j.ijhydene.2021.01.096 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
WOS ID | WOS:000632350100003 |
Scopus ID | 2-s2.0-85100828046 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF ELECTROMECHANICAL ENGINEERING INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Hui Pan |
Affiliation | 1.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 Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE 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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