Single Water Molecules Release Hydrogen on the Surface of Ga₅ and <scp>Ga₄Be</scp> Clusters

ABSTRACT This study addresses the global rise in energy demand and the environmental challenges posed by fossil fuel usage, such as greenhouse gas emissions and pollution. It explores the potential of cluster catalysts, specifically gallium (Ga) and beryllium (Be) clusters, for splitting water molecules to generate hydrogen. Using density functional theory (DFT), we conducted an in‐depth analysis of the interactions between Ga 5 and Ga 4 Be clusters with water molecules and the mechanisms of hydrogen production. The results indicate that while Be doping slightly reduces the binding energy and structural stability of the clusters, it significantly decreases the band gap, promoting electron transfer and enhancing catalytic activity. Adsorption energy calculations reveal that Be doping notably increases the adsorption strength of water molecules on the cluster surface, particularly through the formation of Be‐O chemical bonds. This enhanced adsorption effect facilitates the breaking of O‐H bonds in water molecules, significantly lowering the reaction energy barrier and transforming the process from an energy‐driven to a spontaneous exothermic reaction. Furthermore, the resulting hydrogen molecules are adsorbed on the cluster surface through van der Waals forces, making them easy to desorb. This indicates that the catalytic system is highly efficient in hydrogen production and holds strong potential for practical applications.