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PublicationPhysical Chemistry Chemical Physics
Year2011
Volume13
Pages12447
International

Trends in water monomer adsorption and dissociation on flat insulating surfaces

Authors:Xiao Liang Hu , Javier Carrasco Rodríguez, Jiri Klimes , Angelos Michaelides
Groups of research:Modeling for Theoretical Catalysis
The interaction of water with solid surfaces is key to a wide variety of industrial and natural processes. However, the basic principles that dictate how stable and in which state (intact or dissociated) water will be on a given surface are not fully understood. Towards this end, we have used density functional theory to examine water monomer adsorption on the (001) surfaces of a broad range of alkaline earth oxides, alkaline earth sulfides, alkali fluorides, and alkali chlorides. Some interesting general conclusions are arrived at: (i) on all the surfaces considered only a few specific adsorption structures are favoured; (ii) water becomes more stable upon descending the oxide and fluoride series but does not vary much upon going down the chloride and sulfide series; (iii) water is stabilised both by an increase in the lattice constant, which facilitates hydrogen bonding to the substrate, and by the flexibility of the substrate. These are also factors that favour water dissociation. We hope that this study is of some value in better understanding the surface science of water in general, and in assisting in the interpretation and design of future experiments.
Keywords:AUGMENTED-WAVE METHOD, CATALYSTS, METAL-SURFACES, INITIO MOLECULAR-DYNAMICS, AB-INITIO, MGO, INTERFACES, TIO2(110), PHOSPHATE, SUBSTRATE
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