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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.
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Mguig et al. (2003) studied this question.
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