ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BYDEHYDROGENATION OF CH4IN PRESENCE OF O2OVER Cr2O3(0001)

Abstract

In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT). The results show the methanol formation form the adsorption of CH4on O2 in dissociative state with a formationenergy−5.14 eV. Also formaldehyde was formed by the reaction of CH2with molecular O2(Eads=−6.09 eV)and dioxymethylene by the reaction of CH2with O2 previously adsorbed in dissociative state on Cr2O3(0001), withEads=−8.17 eV. Finally, the vibrational modes found by DFT for each of the species were compared, which are ingood agreement with those of reference bibliography. This allows us to support the values found both by technical calculations and by experimental methods

Keywords

• dft
• ch4oxidation
• cr2o3(0001).