Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/106992
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dc.contributor.authorAzofra, Luis Miguelen_US
dc.contributor.authorCavallo, Luigien_US
dc.contributor.authorBasset, Jean-Marieen_US
dc.contributor.authorHarb, Moussaben_US
dc.date.accessioned2021-04-26T08:37:47Z-
dc.date.available2021-04-26T08:37:47Z-
dc.date.issued2021en_US
dc.identifier.issn1932-7447en_US
dc.identifier.otherScopus-
dc.identifier.urihttp://hdl.handle.net/10553/106992-
dc.description.abstractAlthough the α-SnWO4 material has recently been considered as a new good candidate for visible-light-driven photo(electro)chemical water splitting, the performance is still low and requires further improvement. Here, we present a deep fundamental work on the influence of the various possible facets exposed on this material for oxygen and hydrogen evolution reactions using hybrid density functional theory. The energetic, electronic, water redox, and charge carrier transport features of the four possible (100), (010), (001), and (110) facets (low-Miller index surfaces) are investigated, and significant anisotropic nature is revealed. The relevant properties of each facet to the water oxidation/reduction reactions are correlated with the surface W coordination number. Taking into account the stability and combining optoelectronic and water redox features together of each surface, our work demonstrates that the (110) facet is photocatalytically the best candidate for the OER, while the (100) facet is the best candidate for the HER. Their transport characteristics are found to be much better than those obtained for the three major (121), (210), and (111) facets of synthesized α-SnWO4 samples. Substitutional Ge at the Sn site and Mo at the W site on the two (110) and (100) facets are expected to increase the rates of the water oxidation/reduction reactions. An analysis of the reaction mechanism for the OER in (110)-oriented α-SnWO4 reveals a promising performance of this facet for electrocatalytic water oxidation. These outcomes will greatly motivate experimentalists for carefully designing (110)- and (100)-oriented α-SnWO4 samples to enhance the photo(electro)catalytic OER and photocatalytic HER performances.en_US
dc.languageengen_US
dc.relation.ispartofJournal of Physical Chemistry Cen_US
dc.sourceThe Journal of Physical Chemistrt C [ISSN 1932-7447], v. 125(16), p. 8488–8496en_US
dc.subject2307 Química físicaen_US
dc.titleNeed for Rationally Designed SnWO4 Photo(electro)catalysts to Overcome the Performance Limitations for O2 and H2 Evolution Reactionsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/acs.jpcc.0c11614en_US
dc.identifier.scopus85105074893-
dc.contributor.authorscopusid55142490200-
dc.contributor.authorscopusid56465514800-
dc.contributor.authorscopusid35468661900-
dc.contributor.authorscopusid22979524500-
dc.identifier.eissn1932-7455-
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.description.numberofpages9en_US
dc.utils.revisionen_US
dc.date.coverdateAbril 2021en_US
dc.identifier.ulpgcen_US
dc.contributor.buulpgcBU-BASen_US
dc.description.sjr1,103
dc.description.jcr4,177
dc.description.sjrqQ1
dc.description.jcrqQ2
dc.description.scieSCIE
dc.description.miaricds10,6
item.fulltextCon texto completo-
item.grantfulltextopen-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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