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  Trends in water monomer adsorption and dissociation on flat insulating surfaces

Hu, X. L., Carrasco, J., Klimes, J., & Michaelides, A. (2011). Trends in water monomer adsorption and dissociation on flat insulating surfaces. Physical Chemistry Chemical Physics, 13(27), 12447-12453. doi:10.1039/c1cp20846b.

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 Creators:
Hu, Xiao Liang1, Author
Carrasco, Javier2, Author           
Klimes, Jiri1, Author
Michaelides, Angelos1, Author
Affiliations:
1London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK., ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2011-03-212011-05-132011-06-082011-07-21
 Publication Status: Issued
 Pages: 7
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c1cp20846b
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Publ. Info: Cambridge [England] : Royal Society of Chemistry
Pages: - Volume / Issue: 13 (27) Sequence Number: - Start / End Page: 12447 - 12453 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1