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.
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