DFT study on the effect of functional groups of carbonaceous surface on ammonium adsorption from water.

Density functional theory (DFT) was used to study the adsorption of ammonium ion on carbon materials. The effects of single and multiple adjacent functional groups of carbon structures on ammonium ion adsorption were emphasized. The electrostatic potential, adsorption energy, charge transfer, molecular orbital, and dipole moment of different configurations were analyzed.