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The step-by-step hydrogen-terminated (SSHT) model is proposed as a model forthe surfaces of metal oxides. Using this model, it is found that the vibroniccoupling density (VCD) can be employed as a reactivity index for surfacereactions. As an example, the regioselectivity of CO$_2$ adsorption on theAg-loaded Ga$_2$O$_3$ photocatalyst surface is investigated based on VCDanalysis. The cluster model constructed by the SSHT approach reasonablyreflects the electronic structures of the Ga$_2$O$_3$ surface. The geometry ofCO$_2$ adsorbed on the Ag-loaded Ga$_2$O$_3$ cluster has a bent structure,which is favorable for its photocatalytic reduction to CO.

chemical physics letters

Model Building of Metal Oxide Surfaces and Vibronic Coupling Density as  a Reactivity Index: Regioselectivity of CO$_2$ Adsorption on Ag-loaded  Ga$_2$O$_3$