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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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Detalles Bibliográficos
Autores principales:	Martínez-Casado, Ruth, Todorović, Milica, Mallia, Giuseppe, Harrison, Nicholas M., Pérez, Rubén
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6499030/ https://www.ncbi.nlm.nih.gov/pubmed/31106189 http://dx.doi.org/10.3389/fchem.2019.00220

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