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dc.contributor.author | Migani, Annapaola | - |
dc.contributor.author | Mowbray, Duncan J. | - |
dc.contributor.author | Iacomino, Amilcare | - |
dc.contributor.author | Zhao, Jin | - |
dc.contributor.author | Petek, Hrvoje | - |
dc.contributor.author | Rubio, Angel | - |
dc.date.accessioned | 2014-04-04T10:46:59Z | - |
dc.date.available | 2014-04-04T10:46:59Z | - |
dc.date.issued | 2013 | - |
dc.identifier | doi: 10.1021/ja4036994 | - |
dc.identifier | issn: 0002-7863 | - |
dc.identifier | e-issn: 1520-5126 | - |
dc.identifier.citation | Journal of the American Chemical Society 135(31): 11429-11432 (2013) | - |
dc.identifier.uri | http://hdl.handle.net/10261/94979 | - |
dc.description | arXiv:1308.5284 | - |
dc.description.abstract | Photocatalytic 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. | - |
dc.description.sponsorship | We acknowledge funding from the European Projects DYNamo (ERC-2010-AdG-267374) and CRONOS (280879-2 CRONOS CP-FP7), Spanish Grants (FIS2010-21282-C02-01, PIB2010US-00652, RYC-2011-09582, JAE DOC, and JCI- 2010-08156), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT-319-07), NNSFC (21003113 and 21121003), MOST (2011CB921404), and NSF (CHE-1213189) and computational time from i2basque, BSC Red Espanola de Supercomputacion, and EMSL at PNNL (DOE). | - |
dc.publisher | American Chemical Society | - |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/267374 | - |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/280879 | - |
dc.relation.isversionof | Postprint | - |
dc.rights | openAccess | - |
dc.title | Level alignment of a prototypical photocatalytic system: Methanol on TiO2(110) | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/ja4036994 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1021/ja4036994 | - |
dc.date.updated | 2014-04-04T10:46:59Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | European Commission | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.contributor.funder | Ministerio de Ciencia e Innovación (España) | - |
dc.contributor.funder | National Science Foundation (US) | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100004837 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/100000001 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
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Level alignment.pdf | 1,28 MB | Adobe PDF | Visualizar/Abrir |
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