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dc.contributor.author
Curti, Mariano
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dc.contributor.author
Mendive, Cecilia Beatriz
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dc.contributor.author
Bredow, Thomas
dc.contributor.author
Bahnemann, Detlef W.
dc.date.available
2022-10-18T15:56:05Z
dc.date.issued
2021-11
dc.identifier.citation
Curti, Mariano; Mendive, Cecilia Beatriz; Bredow, Thomas; Bahnemann, Detlef W.; Importance of surfaces and many-body absorption spectra for C-doped TiO2 photocatalysts; American Chemical Society; Journal of Physical Chemistry C; 125; 43; 11-2021; 24263-24272
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/173817
dc.description.abstract
Heterogeneous photocatalytic processes, in which a photocatalyst absorbs light to produce redox-active electron-hole pairs, have strong prospects of application in light energy conversion and environmental remediation. Although considerable efforts have been dedicated to the development of new photocatalysts, nanoparticulated anatase TiO2 continues to be the reference system. Its limited light absorption properties have been addressed in different ways, and among these, doping with heteroatoms (e.g., C or N) is a simple and efficient (although poorly understood) strategy. In the case of C-doping, although a significant number of computational works have described its major features, there are still conflicting reports on the local coordination of C, on the thermodynamic feasibility of the doping process, and on the optical properties of the doped material. Here, by considering surfaces instead of bulk anatase, we demonstrate that the C-doped structures are stabilized by up to 5 eV, indicating a spontaneous doping process across a broad range of oxygen pressures. Furthermore, we show that the calculated absorption spectrum for the most stable configuration, Ti-by-C substitution, is strongly dependent on the theory level: while semiempirical calculations indicate a red shift with respect to pristine TiO2, calculations at the highest achievable level (qpGW0-BSE [Bethe-Salpeter equation] without the Tamm-Dancoff approximation [TDA]) show no visible light absorption. In addition, we find that the commonly used TDA introduces a significant shift to the calculated spectra of the doped (but not the pristine) material. These results have two important implications that can be generalized to other systems: (i) a correct estimation of changes in optical properties upon doping may require theory levels higher than G0W0-BSE(TDA) and (ii) thermodynamic parameters determined from doping bulk structures may significantly deviate when considering surfaces, of relevance for nanoscaled materials.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
C DOPED TiO2
dc.subject
PHOTOCATALYSIS
dc.subject
SURFACES
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Importance of surfaces and many-body absorption spectra for C-doped TiO2 photocatalysts
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-20T15:46:22Z
dc.journal.volume
125
dc.journal.number
43
dc.journal.pagination
24263-24272
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Curti, Mariano. Universidad Nacional de Mar del Plata; Argentina. Gottfried Wilhelm Leibniz Universität Hannover; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata; Argentina
dc.description.fil
Fil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata; Argentina. Universidad Nacional de Mar del Plata; Argentina
dc.description.fil
Fil: Bredow, Thomas. Universitat Bonn; Alemania
dc.description.fil
Fil: Bahnemann, Detlef W.. Saint Petersburg State University; Rusia. Gottfried Wilhelm Leibniz Universität Hannover; Alemania
dc.journal.title
Journal of Physical Chemistry C
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.1c08416
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.1c08416
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