A preliminary DFT study of the adsorption and dissociation of $CH_{4}$,$SO_{2}$ and $O_{2}$ reactions on $Cr_{2}O_{3}(0001)$

TL;DR

This study uses DFT calculations to analyze how $CH_{4}$, $SO_{2}$, and $O_{2}$ molecules adsorb and dissociate on the $Cr_{2}O_{3}(0001)$ surface, providing insights into surface activation relevant for oxidation processes.

Contribution

It offers a computational analysis of adsorption sites and interactions of key molecules on $Cr_{2}O_{3}(0001)$, elucidating mechanisms of surface activation and molecule dissociation.

Findings

Identification of preferred adsorption sites for each molecule.

Insights into the influence of molecular interactions on dissociation.

Understanding of surface activation relevant to oxidation processes.

Abstract

In the present work, we study the structures and molecular geometries of $CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. 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 $Cr_{2}O_{3}(0001)$ surface, which leads to the presence of $SO_{2}$ during the oxidation of $CH_{4}$, as was experimentally verified.