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Updated: May 31, 2026

Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments
Published on: May 11, 2017
Reaction of aluminum clusters with water
Satoshi Ohmura1, Fuyuki Shimojo, Rajiv K Kalia
1Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, University of Southern California, Los Angeles, California 90089-0242, USA.
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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