Reaction mechanism of ZrAln (n = 1–4) clusters and water molecules: A density functional theory study

Abstract

The study employed density functional theory (DFT) to calculate the most stable structures of ZrAln clusters and their corresponding adsorption states. Additionally, the research aimed to investigate the reaction mechanism between water molecules and ZrAln clusters, where n ranges from 1 to 4. Regardless of whether it was a single water molecule or two water molecules adsorbed on the surface of the clusters, they were located at the vertex position of the Zr atom. The exothermicity and spontaneity of water molecules adsorption increased with the increase in the size of the clusters. The reactions between clusters and water molecules were predicted to generate hydrogen as the final product. It was observed that all clusters except for the ZrAl clusters exhibit exothermic reactions. Analysis of the IRI revealed that hydrogen produced by water molecules splitting was located on the surface of the ZrAln clusters.