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The adsorption and dissociation of multilayer CH3OH on TiO2 (110)

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Abstract

The adsorption and dissociation of CH3OH on TiO2 (110) were studied using density functional theory methods. Our results suggest that CH3OH molecules can adsorb up to 3/4 ML (1 ML=5.2×1014 molecules/cm2) coverage at five-coordinated titanium (Ti5c) sites to form the first layer. In the second layer, the CH3OH is adsorbed at bridge-bonded oxygen, and from the third layer, the CH3OH molecules form a hydrogen-bonded network with each other. The theoretical results show that dissociation of multilayer adsorbed methanol to aldehyde occurs through a stepwise pathway, with easy O-H bond dissociation and rate-determining C-H bond dissociation. The dissociation barriers for 8 or 12 CH3OH molecules on TiO2 are higher than that for low coverage by 0.15–0.21 eV; this suggests that the dissociation of multilayer adsorbed CH3OH is harder.

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Authors and Affiliations

  1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian, 116023, China

    Ruimin Wang & Hongjun Fan

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  1. Ruimin Wang
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  2. Hongjun Fan
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Correspondence to Hongjun Fan.

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Wang, R., Fan, H. The adsorption and dissociation of multilayer CH3OH on TiO2 (110). Sci. China Chem. 58, 614–619 (2015). https://doi.org/10.1007/s11426-015-5342-9

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  • DOI: https://doi.org/10.1007/s11426-015-5342-9

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