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Pàgina inicial > Articles > Articles publicats > Coverage dependence of the level alignment for methanol on TiO2(110) |
Data: | 2014 |
Resum: | Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform calculations to determine the coverage dependence of the level alignment for a prototypical photocatalytic interface: 12 and 1 monolayer (ML) intact and dissociated CHOH on rutile TiO(110). We find changes in the wavefunction's spatial distribution, and a consequent renormalization of the quasiparticle energy levels, as a function of CHOH coverage and dissociation. Our results suggest that the occupied molecular levels responsible for hole trapping are not those observed in the ultraviolet photoemission spectroscopy (UPS) spectrum. Rather, they are those of isolated CHO on the surface. We find the unoccupied molecular levels have either 2D character with weight above the surface at 1 ML coverage, or significant hybridization with the surface at 12 ML coverage. These results suggest the resonance observed in the two photon phooemission (2PP) spectrum arises from excitations to unoccupied "Wet electron" levels with 2D character. |
Ajuts: | Ministerio de Economía y Competitividad FIS2012-37549-C05-02 Ministerio de Economía y Competitividad RYC-2011-09582 Ministerio de Economía y Competitividad JCI-2010-08156 |
Drets: | Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades. |
Llengua: | Anglès |
Document: | Article ; recerca ; Versió acceptada per publicar |
Matèria: | HOMO ; Level alignment ; Photocatalysis ; Two photon photoemission ; Ultraviolet photoemission spectroscopy ; Wet electron level |
Publicat a: | Computational and theoretical chemistry, Vol. 1040-1041 (July 2014) , p. 259-265, ISSN 2210-271X |
Postprint 9 p, 3.6 MB |