Dispersion of Defects in TiO<sub>2</sub> Semiconductor: Oxygen Vacancies in the Bulk and Surface of Rutile and Anatase

Dispersion of Defects in TiO<sub>2</sub> Semiconductor: Oxygen Vacancies in the Bulk and Surface of Rutile and Anatase

Oxygen deficiency (O-vacancy) contributes to the photoefficiency of TiO<sub>2</sub> semiconductors by generating electron rich active sites. In this paper, the dispersion of O-vacancies in both bulk and surface of anatase and rutile phases was computationally investigated. The results sh...

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Bibliographic Details
Main Authors: Mohammadreza Elahifard, Mohammad Reza Sadrian, Amir Mirzanejad, Reza Behjatmanesh-Ardakani, Seyedsaeid Ahmadvand
Format: Article
Language:English
Published: MDPI AG 2020-04-01
Series:Catalysts
Subjects:
dispersion of defects
full potential-DFT
single- and double-cluster O-vacancy
Online Access:https://www.mdpi.com/2073-4344/10/4/397

Internet

https://www.mdpi.com/2073-4344/10/4/397

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