Residential College | false |
Status | 已發表Published |
Design of functionalized double-metal MXenes (M2M'C2T2: M = Cr, Mo, M’ = Ti, V) for magnetic and catalytic applications | |
Geng, Jiazhong1; Wu, Rucheng1; Bai, Haoyun1; Chan, Iat Neng2; Ng, Kar Wei1; Ip, Weng Fai2; Pan, Hui1,2 | |
2022-05-19 | |
Source Publication | International Journal of Hydrogen Energy |
ISSN | 0360-3199 |
Volume | 47Issue:43Pages:18725-18737 |
Abstract | Two dimensional (2D) materials have demonstrated huge potential in wide applications ranging from nanodevices to energy storage. In this work, we propose a series of double-metal MXenes functionalized with various terminal atoms (MM'CT), including B, N, O, P and S, based on density-functional theory (DFT) calculation. We screen out a series of stable structures and study their magnetic and electronic properties. We find that the magnetism of MM'CT can be regulated according to different transition metals and terminal atoms. The magnetic moments of CrTiCT and CrVCT (T = N, O or S) are mainly contributed by chromium, while those of MoVCT (T = N, O or S) are originated from vanadium. We also find that these monolayers are metal with spontaneous conductivity, which is favorable for the electrocatalysis. The Gibbs free energies for the adsorption of hydrogen atoms on CrTiCS, CrVCS and MoTiCP are close to zero, indicating their high catalytic activity for hydrogen evolution reaction (HER). Our findings suggest that the functionalized double-metal MXenes are promising materials for magnetic nanodevices and electrocatalysts. |
Keyword | First-principles Calculation Hydrogen Evolution Reaction (Her) Magnetism Mxene |
DOI | 10.1016/j.ijhydene.2022.04.058 |
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:000806787900013 |
Scopus ID | 2-s2.0-85129870230 |
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Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY Faculty of Science and Technology INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Ng, Kar Wei; Pan, Hui |
Affiliation | 1.Institute of Applied Physics and Materials Engineering, University of Macau, Macao, China 2.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao, 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 | Geng, Jiazhong,Wu, Rucheng,Bai, Haoyun,et al. Design of functionalized double-metal MXenes (M2M'C2T2: M = Cr, Mo, M’ = Ti, V) for magnetic and catalytic applications[J]. International Journal of Hydrogen Energy, 2022, 47(43), 18725-18737. |
APA | Geng, Jiazhong., Wu, Rucheng., Bai, Haoyun., Chan, Iat Neng., Ng, Kar Wei., Ip, Weng Fai., & Pan, Hui (2022). Design of functionalized double-metal MXenes (M2M'C2T2: M = Cr, Mo, M’ = Ti, V) for magnetic and catalytic applications. International Journal of Hydrogen Energy, 47(43), 18725-18737. |
MLA | Geng, Jiazhong,et al."Design of functionalized double-metal MXenes (M2M'C2T2: M = Cr, Mo, M’ = Ti, V) for magnetic and catalytic applications".International Journal of Hydrogen Energy 47.43(2022):18725-18737. |
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