Monolayer adsorption of water on NaCl(1 0 0) |
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Authors: | Pepa Cabrera-Sanfelix Stephen Holloway |
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Institution: | a Surface Science Research Centre, Department of Chemistry, The University of Liverpool, Liverpool L69 3BX, UK b Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, San Sebastian 20018, Spain |
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Abstract: | Density functional theory calculations have been applied to investigate the adsorption geometry of water overlayers on the NaCl(1 0 0) surface in the monolayer regime. Competition between H-H intermolecular repulsion and the attraction of the polar molecules to the surface ions results in the most stable structure having a 2 × 1 adsorption symmetry with an adsorption energy of 415 meV. Overlayers of 1 × 1 symmetry, as observed in experiment, have slightly lower adsorption energies. The layers are also unstable with respect to rotation of individual molecules. Multiple hydrogens/oxygens interacting with a single substrate ion can pull that ion out of the surface, although the examples considered are energetically very unfavourable. Overlayers of 1 × 1 symmetry with a coverage of one water molecule per NaCl do not have a high enough adsorption energy to wet the surface. |
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Keywords: | 68 43 Bc Fg 68 43 &minus h 68 55 Jk |
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