DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface

Abstract

Density functional theory has been used to predict properties of hydrogen sulphide, H2S, adsorption on the ?-Cr2O3 (0001) surface. Five energetically most favourable adsorption configurations have been selected for the study. Our work reveals adsorption geometries as well as discusses electronic and magnetic properties of the adsorbate on chromium oxide surface. It is shown that two different adsorption types, namely molecular adsorption and dissociative adsorption, can take place leading to two sets of adsorption energies. The most favourable arrangement is found to correspond to the case of dissociative adsorption with molecular hydrogen forming OH group at the ?-Cr2O3 (0001) surface. © 2016 Elsevier B.V. All rights reserved.