2026-04-17T05:53:08Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1398242025-12-04T20:57:14Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Carrasco Rodríguez, Javier author Illas i Riera, Francesc author López, Núria (López Alonso) author 2019-09-12T11:32:05Z 2019-09-12T11:32:05Z 2008-01-03 2019-09-12T11:32:05Z 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. Dinàmica molecular Alcaloides Molecular dynamics Alkaloids Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces