English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Open

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

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.

Dynamic Ion Pairs in the Adsorption of Isolated Water Molecules on Alkaline-Earth Oxide (001) Surfaces