Regioselectivity of H2 Adsorption on Ga2O3 Surface Based on Vibronic Coupling Density Analysis [Published online J. Comput. Chem. Jpn., 17, 138-141, by J-STAGE]

[Published online Journal of Computer Chemistry, Japan Vol.17, 138-141, by J-STAGE]
<Title:> Regioselectivity of H₂ Adsorption on Ga₂O₃ Surface Based on Vibronic Coupling Density Analysis
<Author(s):> Wataru OTA, Kentaro TERAMURA, Saburo HOSOKAWA, Tsunehiro TANAKA, Tohru SATO
<Corresponding author E-Mill:> tsato(at)scl.kyoto-u.ac.jp
<Abstract:> 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.
<Keywords:> Regioselectivity, Cluster model, Vibronic coupling density
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0033/_article/-char/ja/