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Title: | Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces |
Author: | Carrasco Rodríguez, Javier Illas i Riera, Francesc López, Núria (López Alonso) |
Keywords: | Dinàmica molecular Alcaloides Molecular dynamics Alkaloids |
Issue Date: | 3-Jan-2008 |
Publisher: | American Physical Society |
Abstract: | Low coverage water adsorption on alkaline-earth oxides is studied by first principles methods and ab initio molecular dynamic simulations. On CaO and BaO(001), water dissociation is thermodynamically favored in contrast with the molecular adsorption found for MgO(001). On CaO(001), the barrier for water splitting is very small leading to a tight ion pair H-OH that exhibits a dynamic character with the hydroxyl group able to visit four equivalent adsorption sites while remaining attached to the proton. In contrast, ion pair separation is endothermic by 0.8 eV. These results are common to other basic surfaces such as BaO(001) and have important implications in the chemistry of partially hydroxylated oxide surfaces. |
Note: | Reproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.100.016101 |
It is part of: | Physical Review Letters, 2008, vol. 100, num. 1, p. 016101 |
URI: | http://hdl.handle.net/2445/139824 |
Related resource: | https://doi.org/10.1103/PhysRevLett.100.016101 |
ISSN: | 0031-9007 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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