Study of small molecular adsorption on doped and non-doped graphenes

Abstract

The structure optimizations of all configuration of gases H₂, H₂O, N₂O and CO molecules adsorbed on graphene and its doping derivatives with transition metals (Sc, Ti, Fe, Co, Ni, Zn and Au) were carried out using self-consistent charge density functional tightbinding (SCC-DFTB) periodic calculations. Adsorption energies of gases H₂, H₂O, N₂O and CO on doping derivatives of graphene with different transition metal atoms (ScG, TiG, FeG, CoG, NiG, ZnG and AuG) were obtained and reported. The strongest adsorption of H₂, H₂O, N₂O and CO are found on FeG (DEads =-66.85 kcal/mol), TiG (DEads =-62.17 kcal/mol), CoG (DEads =-126.67 kcal/mol) and TiG (DEads =-52.09 kcal/mol) surfaces, respectively. AuG is suggested as the hydrogen gas sensor. FeG is suggested as the water, nitrogen dioxide, carbon monoxide gas sensor.