Be13 cluster adsorbs water molecules splitting to produce H2 based on density functional theory

Abstract

Research on the production of hydrogen from water by catalytic decomposition using metal clusters is of great significance in addressing the global energy crisis. Due to the quantum size effect, tunability, and ultra-high surface area, metal clusters exhibit many unique properties, including catalytic performance and optical properties. In this work, the lowest energy structure of Be13 cluster and intermediate states, as well as the hydrogen production mechanism of Be13 cluster and intermediate states + single water molecule were studied by DFT calculations at the PBE0-D3/DEF2TZVP level. The results show that both Be13 cluster and intermediate states release energy during water molecules adsorption and both Be13 cluster and its intermediate state + single water molecule reactions are exothermic. The electronic structures of the original and adsorbed structures were analyzed by ESP method, and their DOS plots were drawn. We investigated the chemical bonding and interactions of the initial structure, reactants and products using IRI analysis. Our results help to provide a basis for developing a more effective method for generating hydrogen from water molecules.