Methyl and hydrogen chalcogenides adsorption on graphene and doped graphitic carbons: a density functional theory investigation

The adsorptions of H2S, H2Se, CH3SH, and CH3SeH on dicircumcoronene as graphitic carbons model were investigated by Density Functional Theory. Several orientations of adsorbates on graphitic carbons were located and characterized. The interaction depends on the orientation more than on the position on the graphitic carbon sheet. The hydrogen sulfide exhibits a preference for the inverted V orientation compared to other orientations, whereas the preference of hydrogen selenide for the inverted V orientation is relatively less pronounced compared to other orientations. The methanethiol and methaneselenol however prefers to align the molecule with C-S/C-Se bond in parallel to the graphitic carbon plane. The doping of a B or N atom to graphitic carbon causes a change in the electronic structure of graphitic carbon which increases the adsorption energy for B-doped graphitic carbon interaction.