First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H2Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H2Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

Anatase TiO2 provides photoactivity with high chemical stability at a reasonable cost. Different methods have been used to enhance its photocatalytic activity by creating band gap states through the introduction of oxygen vacancies, hydrogen impurities, or the adorption of phthalocyanines, which are...

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Bibliographic Details
Main Authors: Ruth Martínez-Casado, Milica Todorović, Giuseppe Mallia, Nicholas M. Harrison, Rubén Pérez
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-04-01
Series:Frontiers in Chemistry
Subjects:
density functional theory
oxides
anatase
hybrid functionals
defects
phthalocyanine
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00220/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00220/full

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