title: Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers.
abstract: Hydrogen production by metal particles in water could provide a renewable energy cycle, if its reaction kinetics is accelerated. Here, ab initio molecular dynamics simulation reveals rapid hydrogen production from water by a cluster (or superatom) consisting of a magic number of aluminum atoms, Al{n} (for instance, n=12 or 17). We find a low activation-barrier mechanism, in which a pair of Lewis-acid and base sites on the Al{n} surface preferentially catalyzes hydrogen production. This reaction is immensely assisted by rapid proton transport in water via a chain of hydrogen-bond switching events similar to the Grotthuss mechanism, which converts hydroxide ions to water molecules at the Lewis-acid sites and supplies hydrogen atoms at the Lewis-base sites.
authors.affiliation: Collaboratory for Advanced Computing and Simulations, Department of Computer Science, Department of Physics & Astronomy, University of Southern California, Los Angeles, California 90089-0242, USA.
authors.forename: Fuyuki
authors.initials: F
authors.lastname: Shimojo
authors.forename: Satoshi
authors.initials: S
authors.lastname: Ohmura
authors.forename: Rajiv K
authors.initials: RK
authors.lastname: Kalia
authors.forename: Aiichiro
authors.initials: A
authors.lastname: Nakano
authors.forename: Priya
authors.initials: P
authors.lastname: Vashishta