Theoretical Investigation of NO Oxidation over TiO2-Anatase

Basma Mguig, Monica Calatayud and Christian Minot ()
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Basma Mguig: Laboratoire de Chimie Théorique, Université P. et M. Curie, 4 Place Jussieu case 137, 75252 Paris cedex 05, France
Monica Calatayud: Laboratoire de Chimie Théorique, Université P. et M. Curie, 4 Place Jussieu case 137, 75252 Paris cedex 05, France
Christian Minot: Laboratoire de Chimie Théorique, Université P. et M. Curie, 4 Place Jussieu case 137, 75252 Paris cedex 05, France

Surface Review and Letters (SRL), 2003, vol. 10, issue 02n03, 175-182

Abstract: We present periodic DFT calculations to study the NO adsorption on stoichiometric (100) and (001) TiO2-anatase surfaces. The adsorption on the Ti atoms, involving an oxidation of the substrate, is very weak. The adsorption on the O atoms, involving a reduction of the substrate, is possible when these atoms are in terminal position. Then, nitrite and nitrates can be formed. The adsorption energy for their formation on an oxygen-terminated slab model is ten times larger than the molecular NO adsorption on a titanium atom.

Date: 2003
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DOI: 10.1142/S0218625X03005281

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