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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 PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
Volume47Issue: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.

KeywordFirst-principles Calculation Hydrogen Evolution Reaction (Her) Magnetism Mxene
DOI10.1016/j.ijhydene.2022.04.058
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000806787900013
Scopus ID2-s2.0-85129870230
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Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
Faculty of Science and Technology
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorNg, Kar Wei; Pan, Hui
Affiliation1.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 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
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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