Comparative DFT, NBO, and AIM studies on the sensing and adsorption abilities of simple and doped graphene nanosheets for phosphine gas

Abstract

In the present study, the effect of doping on the adsorption and sensing properties of graphene nanosheets in interaction with phosphine gas has been studied using density functional theory calculations. Moreover, natural bond orbital (NBO) analysis and quantum atom in molecule (AIM) theory have been employed to obtain more evidence about the quality and quantity of these interactions. The obtained adsorption energies revealed promising exothermic processes, especially for aluminum-doped graphene nanosheets. These values were completely confirmed with NBO and AIM calculations. Moreover, phosphine effectively changes the electronic properties of the AlG, showing the applicability of AlG for phosphine sensing. The nature of interactions was determined using AIM calculations, which showed noncovalent interaction and their strength, and the interacting orbitals were determined by NBO calculations. Finally, for the interaction of graphene nanosheets with phosphine, aluminum and silicon were proposed as the best, and nitrogen and boron were the worst dopant atoms.