First-Principle Insight Into the Effects of Oxygen Vacancies on the Electronic, Photocatalytic, and Optical Properties of Monoclinic BiVO4(001)

First-Principle Insight Into the Effects of Oxygen Vacancies on the Electronic, Photocatalytic, and Optical Properties of Monoclinic BiVO4(001)

In this paper, first-principle calculations were performed to investigate the effects of oxygen (O) vacancies (Ovac) on the crystal structure, electronic distribution, adsorption energies of O2 and H2O and the density of states (DOS) of monoclinic bismuth vanadate (m-BiVO4). Ovac were stable when in...

Full description

Bibliographic Details
Main Authors: Xiaosong Gu, Yujie Luo, Qi Li, Rui Wang, Shiqi Fu, Xiulong Lv, Qian He, Ying Zhang, Qiutong Yan, Xuan Xu, Fangying Ji, Yan Qiu
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-12-01
Series:Frontiers in Chemistry
Subjects:
photocatalytic
BiVO4
oxygen vacancy
first-principles method
pollutant degradation
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2020.601983/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2020.601983/full

Similar Items