DFT study of methanethiol (CH₃SH) adsorptions on the Fe(110) surface

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. (author)