The Oxygen Evolution Reaction at MoS
MoS2
density functional theory
implicit solvent
molybdenum disulfide
oxygen evolution reaction
water splitting
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
03 Jul 2023
03 Jul 2023
Historique:
received:
05
06
2023
revised:
23
06
2023
accepted:
28
06
2023
medline:
17
7
2023
pubmed:
14
7
2023
entrez:
14
7
2023
Statut:
epublish
Résumé
Density functional theory (DFT) calculations are employed to study the oxygen evolution reaction (OER) on the edges of stripes of monolayer molybdenum disulfide. Experimentally, this material has been shown to evolve oxygen, albeit with low efficiency. Previous DFT studies have traced this low catalytic performance to the unfavourable adsorption energies of some reaction intermediates on the MoS
Identifiants
pubmed: 37446844
pii: molecules28135182
doi: 10.3390/molecules28135182
pmc: PMC10343818
pii:
doi:
Substances chimiques
Solvents
0
Molybdenum
81AH48963U
Water
059QF0KO0R
Oxygen
S88TT14065
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Ministerio de Ciencia e Innovación of Spain
ID : PID2019-104924RB-I00
Organisme : Ministerio de Ciencia e Innovación of Spain
ID : MCIN/AEI/10.13039/501100011033
Organisme : University of Valladolid
ID : GIR Nanostructure Physics
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