Abstract

HERNANDEZ GUIANCE, S. N.; CORIA, I. D.  and  IRURZUN, I. M.. Energies and vibrational modes of species formed by dehydrogenation of CH₄ in presence of O₂ over Cr₂O₃(0001). An. AFA [online]. 2021, vol.32, n.3, pp.83-87. ISSN 0327-358X.  http://dx.doi.org/10.31527/analesafa.2021.32.3.83.

In this work we perform a theoretical study of dehydrogenation process of CH4 on O2 - in both molecular and dissociative states - previously adsorbed on Cr2O3 (0001). Calculations are based on Density Functional Theory (DFT). The results show the methanol formation form the adsorption of CH4 on O2 in dissociative state with a formation energy -5.14 eV. Also formaldehyde was formed by the reaction of CH2 with molecular O2 (Eads = -6.09 eV) and dioxymethylene by the reaction of CH2 with O2 previously adsorbed in dissociative state on Cr2O3(0001), with Eads = -8.17 eV. Finally, the vibrational modes found by DFT for each of the species were compared, which are in good agreement with those of reference bibliography. This allows us to support the values found both by technical calculations and by experimental methods.

Keywords : DFT; CH₄ oxidation; Cr₂O₃(0001).

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