Resumo

HERNANDEZ GUIANCE, S.N; CORIA, I.D; IRURZUN, I.M  e  MOLA, E.E. A DFT study of the adsorption and dissociation of CH₄, SO₂ and Cr₂ O₃ (0001). An. AFA [online]. 2017, vol.28, n.1, pp.16-24. ISSN 0327-358X.

In the present work, we study the structures and molecular geometries of CH₄, SO₂ and O₂ adsorbed on Cr₂O₃ (0001). Using computational calculations based on the Density Functional Theory (DFT), we analyze the most suitable sites to carry out the adsorption of each of the molecules mentioned, and the influence of each species on the adsorption and dissociation of the others. The results allow us to understand the activation of the Cr₂O₃ ( 0001 ) surface, which leads the presence of SO₂ during the oxidation of CH₄, as was experimentally verified .

Palavras-chave : Catalysis; Methane oxidation; Sulfur dioxide reduction; DFT.

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