Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/139824
Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries
Matèries (anglès)
Citació
Citació
CARRASCO RODRÍGUEZ, Javier, ILLAS I RIERA, Francesc, LÓPEZ, Núria (lópez alonso). Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces. _Physical Review Letters_. 2008. Vol. 100, núm. 1, pàgs. 016101. [consulta: 25 de febrer de 2026]. ISSN: 0031-9007. [Disponible a: https://hdl.handle.net/2445/139824]