Matches in SemOpenAlex for { <https://semopenalex.org/work/W1997007974> ?p ?o ?g. }
- W1997007974 abstract "The atomistic mechanism of rapid hydrogen production from water by an aluminum cluster is investigated by ab initio molecular dynamics simulations on a parallel computer. A low activation-barrier mechanism of hydrogen production is found, in which a pair of Lewis acid and base sites on the cluster surface plays a crucial role. Hydrogen production is assisted by rapid proton transport in water via a chain of hydrogen-bond switching events similar to the Grotthuss mechanism, where hydroxide ions are converted to water molecules at the Lewis-acid sites and hydrogen atoms are supplied at the Lewis-base sites. The activation free energy is estimated along various reaction paths associated with hydrogen production, and the corresponding reaction rates are discussed based on the transition state theory." @default.
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- W1997007974 date "2011-06-22" @default.
- W1997007974 modified "2023-09-23" @default.
- W1997007974 title "Reaction of aluminum clusters with water" @default.
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- W1997007974 doi "https://doi.org/10.1063/1.3602326" @default.
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