Leonard Harris
Last active: 2/5/2017

Molecular chemisorption as the theoretically preferred pathway for water adsorption on ideal rutile TiO2(110).

Harris LA, Quong AA
Phys Rev Lett. 2004 93 (8): 086105

PMID: 15447204 · DOI:10.1103/PhysRevLett.93.086105

By taking careful account of slab thickness and adsorbate orientation effects we present, for the first time, periodic density functional calculations predicting the preference of water to adsorb in a molecular state on the ideal rutile TiO2(110) surface at all coverages < or =1 monolayer (ML). Moreover, while this has been predicted previously for 1/4 ML coverage [Phys. Rev. Lett. 87, 266104 (2001)]], we show that the assertion made in that work, that dissociation is energetically unfeasible on the ideal surface, is incorrect. Our results thus resolve a long-standing discrepancy between theory and experiment and significantly improve the understanding of water chemistry on TiO2 surfaces.

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