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dc.contributor.author
Cheng, Cheng  
dc.contributor.author
Fang, Qiu  
dc.contributor.author
Fernández Alberti, Sebastián  
dc.contributor.author
Long, Run  
dc.date.available
2023-05-04T17:45:29Z  
dc.date.issued
2021-04  
dc.identifier.citation
Cheng, Cheng; Fang, Qiu; Fernández Alberti, Sebastián; Long, Run; Depleted Oxygen Defect State Enhancing Tungsten Trioxide Photocatalysis: A Quantum Dynamics Perspective; American Chemical Society; Journal of Physical Chemistry Letters; 13; 24; 4-2021; 5571-5580  
dc.identifier.issn
1948-7185  
dc.identifier.uri
http://hdl.handle.net/11336/196320  
dc.description.abstract
Oxygen vacancies generally create midgap states in transition metal oxides, which are expected to decrease the photoelectrochemical water-splitting efficiency. Recent experiments defy this expectation but leave the mechanism unclear. Focusing on the photoanode WO3as a prototypical system, we demonstrate using nonadiabatic molecular dynamics that an oxygen vacancy suppresses nonradiative electron-hole recombination, because the defect acts as an electron reservoir instead of a recombination center. The occupied midgap electrons prefer to be populated a priori compared to the band edge transition because of a larger transition dipole moment, converting to depleted/unoccupied trap states that rapidly accept conduction band electrons and then cause trap-assisted recombination by impeding the bandgap recombination regardless of oxygen vacancy configurations. The reported results provide a fundamental understanding of the "realistic" role of the oxygen vacancies and their influence on charge-phonon dynamics and carrier lifetime. The study generates valuable insights into the design of high-performance transition metal oxide photocatalysts.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
charge trapping carrier  
dc.subject
oxigen vacancy  
dc.subject
nonadiabatic simulations  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Depleted Oxygen Defect State Enhancing Tungsten Trioxide Photocatalysis: A Quantum Dynamics Perspective  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2023-05-03T16:01:30Z  
dc.journal.volume
13  
dc.journal.number
24  
dc.journal.pagination
5571-5580  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Cheng, Cheng. Beijing Normal University; China  
dc.description.fil
Fil: Fang, Qiu. Beijing Normal University; China  
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Long, Run. Beijing Normal University; China  
dc.journal.title
Journal of Physical Chemistry Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpclett.2c01541  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.2c01541