Dissociation of H2 molecule on the {\beta}-Ga2O3 (100)B surface: The critical role of oxygen vacancy

TL;DR

This study investigates how oxygen vacancies on the {eta}-Ga2O3 (100)B surface facilitate the dissociation of H2 molecules, highlighting the critical role of surface defects in catalytic processes.

Contribution

It provides a systematic analysis of the impact of oxygen vacancies on H2 dissociation on {eta}-Ga2O3 (100)B surface, emphasizing the activation of nearby oxygen atoms.

Findings

Oxygen vacancies significantly lower the dissociation barrier for H2.

The topmost oxygen atom becomes highly active due to vacancies.

Surface defects enhance hydrogen molecule dissociation efficiency.

Abstract

We systematically study the dissociation of H2 molecules on the {\beta}-Ga2O3 (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom becomes very active, and hydrogen molecules become much easier to dissociate.