Bonding of H in O vacancies of ZnO

TL;DR

This study uses density functional calculations to analyze how hydrogen bonds in oxygen vacancies of ZnO, revealing that hydrogen exists as an anion and does not form multicenter bonds with zinc.

Contribution

The paper provides new insights into the bonding nature of hydrogen in oxygen vacancies of ZnO using computational methods.

Findings

Hydrogen is anionic in oxygen vacancies of ZnO.

Hydrogen does not form multicenter bonds with zinc.

Density functional calculations reveal the bonding characteristics.

Abstract

We investigate the bonding of H in O vacancies of ZnO using density functional calculations. We find that H is anionic and does not form multicenter bonds with Zn in this compound.