速報
Regioselectivity of H2 Adsorption on Ga2O3 Surface Based on Vibronic Coupling Density Analysis
2018 年 17 巻 3 号 p. 138-141
詳細
2018 年 17 巻 3 号 p. 138-141
Regioselectivity of H2 adsorption on the Ga2O3 surface is investigated using the vibronic coupling density (VCD) as a reactivity index. The cluster model of Ga2O3 surface obtained by Step-by-Step Hydrogen-Terminated (SSHT) approach is employed. The VCD analysis shows that H2 is dissociatively adsorbed as H+ on the Lewis basic O atoms and as H− on the adjacent Ga atoms. The heterolytic dissociation implies that the H− atom bonded to the Ga atom is a reductant responsible for photocatalytic reduction of CO2 to CO.
