Density Functional Theory and Molecular Dynamic Studies About Effects of Functionalization and Surface Modification of Graphene on Adsorption of Phosgene

Adsorption of phosgene on the surface of a graphene sheet was studied. The surface of this material was modified through a metamaterial approach using heteroatoms (N and B), the addition of hydrogen atom, and functionalized with four CHO groups at edges to survey the role of defects, Hydrogen Bonding (HB), and Intramolecular Hydrogen Bonding (IHB) interactions on adsorption. Generally, there is repulsion between the π-electron cloud of the graphene sheet and electrons of electronegative atoms on pollutants. However, the addition of hydrogen atoms to the surfaces of this material leads to the formation of attractive HB interactions with pollutants such as phosgene. Also, heteroatoms have helpful effects on the adsorption process. Therefore, the adsorption of phosgene on a modified graphene sheet is better than that of pristine graphene. Results of Molecular Dynamic (MD) simulations expose that van der Waals (vdW) and HB interactions have major contributions to the adsorption of phosgene on modified graphene.