Regioselectivity of H2 Adsorption on Ga2O3          Surface Based on Vibronic Coupling Density Analysis

Wataru OTA; Kentaro TERAMURA; Saburo HOSOKAWA; Tsunehiro TANAKA; Tohru SATO

doi:10.2477/jccj.2018-0033

Letters (Selected Paper)

Regioselectivity of H₂ Adsorption on Ga₂O₃ Surface Based on Vibronic Coupling Density Analysis

Wataru OTA, Kentaro TERAMURA, Saburo HOSOKAWA, Tsunehiro TANAKA, Tohru SATO

Author information

Wataru OTA
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Kentaro TERAMURA
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
Unit of Elements Strategy Initiative for Catalysts & Batteries, Kyoto University, Kyoto 615-8510, Japan
Saburo HOSOKAWA
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
Unit of Elements Strategy Initiative for Catalysts & Batteries, Kyoto University, Kyoto 615-8510, Japan
Tsunehiro TANAKA
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
Unit of Elements Strategy Initiative for Catalysts & Batteries, Kyoto University, Kyoto 615-8510, Japan
Tohru SATO
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Unit of Elements Strategy Initiative for Catalysts & Batteries, Kyoto University, Kyoto 615-8510, Japan

Keywords: Regioselectivity, Cluster model, Vibronic coupling density

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2018 Volume 17 Issue 3 Pages 138-141

DOI https://doi.org/10.2477/jccj.2018-0033

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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.

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