First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H(2)Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations

Anatase TiO(2) 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 a...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Veröffentlicht in:Front Chem
Hauptverfasser: Martínez-Casado, Ruth, Todorović, Milica, Mallia, Giuseppe, Harrison, Nicholas M., Pérez, Rubén
Format: Artigo
Sprache:Inglês
Veröffentlicht: Frontiers Media S.A. 2019
Schlagworte:
Chemistry
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6499030/
https://ncbi.nlm.nih.gov/pubmed/31106189
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2019.00220
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