Study of dimethyl ester interaction on the surface of Ga-doped graphene: Application of density functional theory

Abstract

Abstract Adsorption property of dimethyl ester (DE) as an important liquid solvent on the surface of Gallium-doped graphene (GaG) is scrutinized using first principle density functional theory (DFT) calculation. We found two energetically most stable positions for DE adsorption on GaG. It was found that at proper configuration, the DE molecule is chemisorbed with considerable adsorption energy of − 131.5 kJ/mol (based on wb97xd functional) and with short binding distance (2.00 A). We used natural bond orbitals (NBO) charge analysis to follow any change in the electronic structure of modified graphene as well as DE molecule upon adsorption in each configuration. Furthermore, to see any orbital hybridizing of Ga-doped graphene caused by adsorption, the frontier orbital description for each system has been depicted and then compared. We introduce Ga-doped graphene as a new strong adsorbent for ester molecules in practical applications.