Reaction mechanism between Ge n ( n  = 2–5) clusters and single water molecule based on density functional theory

The ground state structures of Ge n ( n = 2–5) clusters and their adsorption energy values with single water molecule were calculated using density functional theory. We also investigated the reaction pathways between Ge n ( n = 2–5) clusters and single water molecule. Based on molecular orbital and natural population analysis (NPA) figures, it was found that the O atom in H 2 O binds to the Ge n ( n = 2–5) clusters to form Ge n O ( n = 2–5) and releases hydrogen. Notably, the Ge 2 cluster exhibited the most efficient interaction with single water molecule based on the comparison of the energy values during the reaction of hydrogen generation. Furthermore, NPA and density of states analyses indicate that the Ge atoms in the products did not reach their highest oxidation state, suggesting that Ge n O ( n = 2–5) may continue to react with more water molecules to generate hydrogen. Our results provide a deeper understanding of the chemical reaction properties.