A DFT Investigation of the Adsorption of Phosphate Ions on Co- and Ni-Doped Graphene

Abstract

In this study, the adsorption of PO[Formula: see text], HPO[Formula: see text], H2PO[Formula: see text] on intrinsic, Co-doped and Ni-doped graphene has been investigated through density functional theory (DFT) calculations. Computing of final adsorption distance, adsorption energy, electron density and partial density of states shows that the adsorption between intrinsic graphene and phosphate ions is weak, and it is only physical adsorption. However, doping graphene with Ni or Co greatly enhances its adsorption with phosphate ions and leads to chemisorption. Combined with the analysis on the variation in conductance, Ni-doped graphene is more sensitive to and thus a promising material for detecting phosphate ions.