The structural evolution of Ben clusters with n=5-9, the adsorption energy created by the Ben@H2O (n=5-9) complex, and the mechanism of the hydrogen evolution reaction of Ben+H2O (n=5-9) were all...
The ground state structures of Gen (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 Gen (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 H2O binds to the Gen (n = 2–5) clusters to form GenO (n = 2–5) and releases hydrogen. Notably, the Ge2 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 GenO (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.
Density functional theory (DFT) was used to calculate the most stable
structures of Gen (n=2-5) clusters as well as the adsorption energies of
Gen (n=2-5) clusters after adsorbing single water molecule. The
calculation of the reaction paths between Gen (n=2-5) and single water
molecule shows that water molecule can react with Gen (n=2-5) clusters
to dissociate to produce hydrogen, and O atoms mix with the clusters to
generate GenO (n=2-5). According to the energy change of the reactions,
the Ge2 cluster is the most efficient among Gen (n=2-5) clusters
reacting with single water molecule. The NPA and DOS respectively proved
that the Ge atoms in the product don’t reach the highest valence, and it
was jointly predicted that GenO (n=2-5) might continue to react with
more water molecules. Our findings contribute to better knowledge of
Ge’s chemical reactivity, which could aid in the development of
effective Ge-based catalysts and hydrogen-production methods.
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