Abstract
Interactions of H2O and metal clusters are of fundamental interest for several catalytic reactions. The adsorption and dissociation of H2O on Co5M clusters (M = Co, Y-Ag) were investigated with the density functional theory (DFT) method. The doping of Y, Zr, Nb, and Mo atoms in Co5M clusters not only enhances the adsorption strength for H2O but also decreases the barriers of O-H bond breaking, which is in the range of 0.17–0.36 eV. Therefore, the catalysis activity of the small cobalt clusters for H2O splitting can be optimized by doping heteroatoms. Molecular electrostatic potential (MESP) and overlaps partial density of states (OPDOS), and quantum theory of atoms in molecules (QTAIM) were employed for understanding the interaction characteristics.
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