LAUSR

Abstract Many experimental detections and theoretical calculations have shown that the small molecules CO2, N2, CO, H2O and NH3 can be adsorbed on the graphene-family nanomaterials. The molecule CO2 can form tetrel bonds with N2, CO, H2O and NH3, respectively. Hence, it is significant to study the adsorption behavior of the tetrel bonding on graphene. In this work, the van der Waals-corrected density functional theory calculations have been carried out to study the adsorption behavior of the tetrel-bonded complexes CO2∙∙∙N2, CO2∙∙∙CO, CO2∙∙∙H2O and CO2∙∙∙NH3 on graphene. The results clearly show that, from a free state to the state on graphene, the length of the tetrel bond becomes longer and the strength of the tetrel bond becomes weaker, although the changes are not very large for both quantities. The energy decomposition analysis reveals that the effects of graphene on the tetrel bonds are largely dependent on both electrostatic and dispersion type interactions.