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$_3$

Yasuro Kojima; Wataru Ota; Kentaro Teramura; Saburo Hosokawa; Tsunehiro Tanaka; Tohru Sato

doi:10.1016/j.cplett.2018.11.036

paper

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 $_{3}$

arXiv:1808.07740 · doi:10.1016/j.cplett.2018.11.036

Abstract

The step-by-step hydrogen-terminated (SSHT) model is proposed as a model for the surfaces of metal oxides. Using this model, it is found that the vibronic coupling density (VCD) can be employed as a reactivity index for surface reactions. As an example, the regioselectivity of CO $_{2}$ adsorption on the Ag-loaded Ga $_{2}$ O $_{3}$ photocatalyst surface is investigated based on VCD analysis. The cluster model constructed by the SSHT approach reasonably reflects the electronic structures of the Ga $_{2}$ O $_{3}$ surface. The geometry of CO $_{2}$ adsorbed on the Ag-loaded Ga $_{2}$ O $_{3}$ cluster has a bent structure, which is favorable for its photocatalytic reduction to CO.

18 pages, 11 figures

Model Building of Metal Oxide Surfaces and Vibronic Coupling Density as a Reactivity Index: Regioselectivity of CO2​ Adsorption on Ag-loaded Ga2​O3​

Abstract

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 $_{3}$