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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...

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Dettagli Bibliografici
Pubblicato in:Front Chem
Autori principali: Martínez-Casado, Ruth, Todorović, Milica, Mallia, Giuseppe, Harrison, Nicholas M., Pérez, Rubén
Natura: Artigo
Lingua:Inglês
Pubblicazione: Frontiers Media S.A. 2019
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Accesso online: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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