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Título

Level alignment of a prototypical photocatalytic system: Methanol on TiO2(110)

Autor Migani, Annapaola; Mowbray, Duncan J. ; Iacomino, Amilcare ; Zhao, Jin; Petek, Hrvoje; Rubio, Angel
Fecha de publicación 2013
EditorAmerican Chemical Society
Citación Journal of the American Chemical Society 135(31): 11429-11432 (2013)
ResumenPhotocatalytic activity depends on the optimal alignment of electronic levels at the molecule-semiconductor interface. Establishing the level alignment experimentally is complicated by the uncertain chemical identity of the surface species. We address the assignment of the occupied and empty electronic levels for the prototypical photocatalytic system consisting of methanol on a rutile TiO2(110) surface. Using many-body quasiparticle (QP) techniques, we show that the frontier levels measured in UV photoelectron and two-photon photoemission spectroscopy experiments can be assigned to molecularly chemisorbed methanol rather than its dissociated product, the methoxy species. We find that the highest occupied molecular orbital of the methoxy species is much closer to the valence band maximum, suggesting why it is more photocatalytically active than the methanol molecule. We develop a general semiquantitative model for predicting many-body QP energies based on the electronic screening within the bulk, molecular, or vacuum regions of the wave functions at molecule-semiconductor interfaces. © 2013 American Chemical Society.
Descripción arXiv:1308.5284
Versión del editorhttp://dx.doi.org/10.1021/ja4036994
URI http://hdl.handle.net/10261/94979
DOI10.1021/ja4036994
Identificadoresdoi: 10.1021/ja4036994
issn: 0002-7863
e-issn: 1520-5126
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