First-Principle Insight Into the Effects of Oxygen Vacancies on the Electronic, Photocatalytic, and Optical Properties of Monoclinic BiVO(4)(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 O(2) and H(2)O and the density of states (DOS) of monoclinic bismuth vanadate (m-BiVO(4)). Ovac were stable w...

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Veröffentlicht in:Front Chem
Hauptverfasser: Gu, Xiaosong, Luo, Yujie, Li, Qi, Wang, Rui, Fu, Shiqi, Lv, Xiulong, He, Qian, Zhang, Ying, Yan, Qiutong, Xu, Xuan, Ji, Fangying, Qiu, Yan
Format: Artigo
Sprache:Inglês
Veröffentlicht: Frontiers Media S.A. 2020
Schlagworte:
Chemistry
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7758495/
https://ncbi.nlm.nih.gov/pubmed/33363112
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.601983
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