Issue 23, 2011
From the journal:

Physical Chemistry Chemical Physics

Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations

Yanaris Ortega,a   Norge Cruz Hernández,b   Eduardo Menéndez-Proupin,c   Jesús Graciania  and  Javier Fdez. Sanz*a  

* Corresponding authors

a Departamento de Química Física, Facultad de Química, Universidad de Sevilla, E-41012 Sevilla, Spain
E-mail: sanz@us.es

b Departamento de Física Aplicada I, Escuela Universitaria Politécnica, Universidad de Sevilla, E-41011 Sevilla, Spain

c Departamento de Física, Facultad de Ciencias, Universidad de Chile, Santiago, Chile

Abstract

The interaction between implanted nitrogen atoms, adsorbed gold atoms, and oxygen vacancies at the anatase TiO2(101) surface is investigated by means of periodic density functional theory calculations. Substitutional and interstitial configurations for the N-doping have been considered, as well as several adsorption sites for Au adatoms and different types of vacancies. Our total energy calculations suggest that a synergetic effect takes place between the nitrogen doping on one hand and the adsorption of gold and vacancy formation on the other hand. Thus, while pre-implanted nitrogen increases the adsorption energy for gold and decreases the energy required for the formation of an oxygen vacancy, pre-adsorbed gold or the presence of oxygen vacancies favors the nitrogen doping of anatase. The analysis of the electronic structure and electron densities shows that a charge transfer takes place between implanted-N, adsorbed Au and oxygen vacancies. Moreover, it is predicted that the creation of vacancies on the anatase surface modified with both implanted nitrogen and supported gold atoms produces migration of substitutional N impurities from bulk to surface sites. In any case, the most stable configurations are those where N, Au and vacancies are close to each other.

Graphical abstract: Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations

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Article information

DOI
https://doi.org/10.1039/C0CP02470H
Article type
Paper
Submitted
09 Nov 2010
Accepted
19 Apr 2011
First published
13 May 2011

Phys. Chem. Chem. Phys., 2011,13, 11340-11350

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Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations

Y. Ortega, N. C. Hernández, E. Menéndez-Proupin, J. Graciani and J. Fdez. Sanz, Phys. Chem. Chem. Phys., 2011, 13, 11340 DOI: 10.1039/C0CP02470H

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