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dc.contributor.author
German, Estefania
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dc.contributor.author
Gebauer, Ralph
dc.date.available
2021-10-18T14:46:46Z
dc.date.issued
2020-10-30
dc.identifier.citation
German, Estefania; Gebauer, Ralph; Why are MoS2 monolayers not a good catalyst for the oxygen evolution reaction?; Elsevier Science; Applied Surface Science; 528; 30-10-2020; 1-7; 146591
dc.identifier.issn
0169-4332
dc.identifier.uri
http://hdl.handle.net/11336/144076
dc.description.abstract
We use density functional theory based calculations to study the energetics of the oxygen evolution reaction on a monolayer of MoS2. This material, a prototypical example of a layered transition metal dichalcogenide, is intensely studied in the context of many important catalytical applications, in particular for the hydrogen evolution reaction. The second half-reaction of the water-splitting process, the oxygen evolution reaction, is almost never considered on this material, due to its low activity. Based on our calculations, we explain this experimentally observed poor catalytic activity for the oxygen evolution by the weak binding of two key reaction intermediates (hydroxyl and hydroperoxyl) to the substrate. We explore substitutional doping with oxygen and phosphorous as means to facilitate the oxygen evolution on MoS2 layers. The oxygen substitution slightly increases the reaction´s overpotential, but does not significantly change the energetics. The doping with phosphorous, on the other hand, is not a promising way to promote the oxygen evolution on MoS2 layers. We also explore the role of the edges of MoS2 layers. We find that while the adsorption energies of reaction intermediates are strongly influenced by the presence of an edge, the final reaction overpotential remains nearly the same as on a pristine monolayer, meaning that the presence of edges is not favoring the OER.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
DENSITY FUNCTIONAL THEORY
dc.subject
MOS2
dc.subject
OXYGEN EVOLUTION REACTION
dc.subject
TRANSITION METAL DICHALCOGENIDE
dc.subject
WATER SPLITTING
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Why are MoS2 monolayers not a good catalyst for the oxygen evolution reaction?
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-01-18T14:12:18Z
dc.journal.volume
528
dc.journal.pagination
1-7; 146591
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: German, Estefania. Universidad de Valladolid; España. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Gebauer, Ralph. The Abdus Salam. International Centre for Theoretical Physics; Italia
dc.journal.title
Applied Surface Science
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.apsusc.2020.146591
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0169433220313489
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