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dc.contributor.author Lustemberg, Pablo German
dc.contributor.author Scherlis Perel, Damian Ariel
dc.date.available 2016-07-04T18:41:56Z
dc.date.issued 2013-03
dc.identifier.citation Lustemberg, Pablo German; Scherlis Perel, Damian Ariel; Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy; American Institute of Physics; Journal of Chemical Physics; 138; 12; 3-2013; 124702-124710
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/11336/6331
dc.description.abstract The adsorption and vibrational frequency of CO on defective and undefective titanium dioxide surfaces is examined applying first-principles molecular dynamics simulations. In particular, the vibrational frequencies are obtained beyond the harmonic approximation, through the time correlation functions of the atomic trajectories. In agreement with experiments, at low CO coverages we find an upshift in the vibration frequency with respect to the free CO molecule, of 45 and 35 cm-1 on the stoichiometric rutile (110) and anatase (101) faces, respectively. A band falling 8 cm-1 below the frequency corresponding to the perfect face is observed for the reduced rutile (110) surface in the low vacancy concentration limit, where the adsorption is favored on Ti4+ sites. At a higher density of defects, adsorption on Ti3+ sites becomes more stable, accompanied by a downshift in the stretching band. In the case of anatase (101), we analyze the effect of subsurface oxygen vacancies, which have been shown to be predominant in this material. Interestingly, we find that the adsorption of CO on five coordinate Ti atoms placed over subsurface vacancies is favored with respect to other Ti4+ sites (7.25 against 6.95 kcal/mol), exhibiting a vibrational redshift of 20 cm-1 . These results provide the basis to quantitatively assess the degree of reduction of rutile and anatase surfaces via IR spectroscopy, and at the same time allow for the assignment of characteristic bands in the CO spectra on TiO2 whose origin has remained ambiguous.
dc.format application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.rights info:eu-repo/semantics/openAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject TIO2 SURFACE
dc.subject CAR-PARRINELLO
dc.subject CARBON MONOXIDE
dc.subject IR SPECTROSCOPY
dc.subject.classification Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification Ciencias Químicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2016-05-27T19:46:09Z
dc.journal.volume 138
dc.journal.number 12
dc.journal.pagination 124702-124710
dc.journal.pais Estados Unidos
dc.journal.ciudad New York
dc.description.fil Fil: Lustemberg, Pablo German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Quimica Fisica; Argentina
dc.description.fil Fil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de Los Materiales, Medioambiente y Energía; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Quimica Fisica; Argentina
dc.journal.title Journal of Chemical Physics
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4796199
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4796199
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/138/12/10.1063/1.4796199


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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)