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Updated: Feb 13, 2026

Hydrogen Charging of Aluminum using Friction in Water
Published on: January 28, 2020
How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?
Anthony M S Pembere1,2, Xianhu Liu1,2, Weihua Ding1,2
1State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry , Chinese Academy of Sciences , Beijing 100090 , China.
Abstract:
We present here a further insight on the hydrogen evolution reactions (HER) of aluminum clusters with one and multiple water molecules. Along with natural bond orbital (NBO) and frontier molecular orbital (FMO) analysis, we compared the reactivities of both anionic and neutral Al13, Al12, Al7, and Al6 clusters with water in gas phase. It is found that electron flow interactions between these typical Al clusters and H2O initiate their reactions, allowing varied charge distribution on the cluster. With an emphasis on the typical Al6 cluster, we checked out the reactive intermediates, activated complexes, transition states, bond breaking and stereochemistry for it to react with two and four water molecules, respectively. The kinetic- and thermodynamic- allowed reaction pathways are coincident with the experimental observation of Al n(OH)4- being dominant products for Al n- clusters reacting with water. It is illustrated how additional water molecules function as catalysts enabling strengthened HER activity.
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