Improving the Catalytic Performance of the Hydrogen Evolution Reaction of α-MoB
ab initio modelling
catalysis
density functional theory
hydrogen evolution reaction
transition metal diborides
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
17 Apr 2023
17 Apr 2023
Historique:
revised:
28
12
2022
received:
08
11
2022
medline:
17
1
2023
pubmed:
17
1
2023
entrez:
16
1
2023
Statut:
ppublish
Résumé
Abundant transition metal borides are emerging as promising electrochemical hydrogen evolution reaction (HER) catalysts which have a potential to substitute noble metals. Those containing graphene-like (flat) boron layers, such as α-MoB2, are particularly promising and their performance can be further enhanced via doping by the second metal. In order to understand intrinsic effect of doping and rationalize selection of dopants, we employ density functional theory (DFT) calculations to study substitutional doping of α-MoB
Identifiants
pubmed: 36646517
doi: 10.1002/cphc.202200824
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200824Subventions
Organisme : Czech Science Foundation
ID : GA22-33284S
Informations de copyright
© 2023 Wiley-VCH GmbH.
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