title: Reaction of aluminum clusters with water.
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.
authors: Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, University of Southern California, Los Angeles, California 90089-0242, USA.
authors: Satoshi
authors: S
authors: Ohmura
authors: Fuyuki
authors: F
authors: Shimojo
authors: Rajiv K
authors: RK
authors: Kalia
authors: Manaschai
authors: M
authors: Kunaseth
authors: Aiichiro
authors: A
authors: Nakano
authors: Priya
authors: P
authors: Vashishta