ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BY DEHYDROGENATION OF CH4 IN PRESENCE OF O2 OVER Cr2O3(0001)

In this work we perform a theoretical study of dehydrogenation process CH4 on O2– in both molecular and dissociative states - previously adsorbed Cr2O3(0001). Calculations are based Density Functional Theory (DFT). The results show the methanol formation form adsorption O2 state with formationenergy5:14 eV. Also formaldehyde was formed by reaction CH2with O2(Eads=6:09 eV) dioxymethylene Cr2O3(0001), withEads=8:17 Finally, vibrational modes found DFT for each species were compared, which good agreement those reference bibliography. This allows us to support values technical calculations experimental methods.