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9 p, 3.6 MB Coverage dependence of the level alignment for methanol on TiO2(110) / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Mowbray, Duncan J. (Centro Joxe Mari Korta)
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). [...]
2014 - 10.1016/j.comptc.2014.03.007
Computational and theoretical chemistry, Vol. 1040-1041 (July 2014) , p. 259-265  

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