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Summary: This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 1244712453 12447
Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1244712453
Trends in water monomer adsorption and dissociation on flat
insulating surfaces
Xiao Liang Hu,a
Javier Carrasco,ab
Jir iŽ Klimes a
and Angelos Michaelides*a
Received 21st March 2011, Accepted 13th May 2011
DOI: 10.1039/c1cp20846b
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
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