A preliminary DFT study of the adsorption and dissociation of CH4,SO2 and O2 reactions on Cr2O3(0001)

S. N. HERNÁNDEZ GUIANCE; E. E. MOLA; I. M. IRURZUN; I. D. CORIA

arXiv:1612.00672

Cornell University

Año: 2016

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 Cr2O30001 surface, which leads to the presence of SO2 during the oxidation of CH4, as was experimentally verified.