DFT study of thiophene adsorption on molybdenum sulfide

Density functional theory calculations of thiophene adsorption on the different surfaces of MoS2 show, unlike previous theoretical works, that the most probable adsorption mode is η1η1 through the sulfur atom of the molecule on the sulfur edge of the catalyst particles. The adsorption proceeds on the stable surface, and there is no need to remove a sulfur atom from the surface before the adsorption. The calculated vibrational wavenumbers of the adsorbed molecules allowed us to confirm previously published experimental spectral assignments. This work demonstrates the importance of an accurate description of the surface taking into account the nature of the surrounding atmosphere.