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Publication | Physical Chemistry Chemical Physics |
---|---|
Year | 2011 |
Volume | 13 |
Pages | 12447 |
International | Sí |
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