Abstract
This study represents detailed density functional theory (DFT) calculations with the inclusion of Van der Waals correction to investigate the adsorption of a methanethiol (CH3SH) molecule on a Fe(110) surface. We report herein the structural geometries and binding energies for all plausible molecular and dissociative interactions of the molecule with the surface. The CH3SH molecule is found to interact weakly with the Fe(110) surface in the physisorption adsorption, forming several configurations with different orientations and the most preferred site with a binding energy of 0.72 eV. Dissociation of a CH3SH molecule on this surface is found to be preferred with an energy of 6.04 eV.