Adsorption of amino acids on boron and/or nitrogen doped functionalized graphene: A Density Functional Study

Adsorption of four amino acids on boron and/or nitrogen doped functionalized graphene (-OH, -NH2, -COOH functionalized) has been studied using density functional theory (DFT). Doping B and/or N significantly affects the adsorption of amino acids over -OH and -NH2 functionalized graphenes. However, not much impact of doping on -COOH functionalized graphene is observed. Interaction energy calculated using super molecular approach ranges from 35.7 kJ mol(-1) to 80.3 kJ mol(-1) in gas phase. Presence of solvent phase imparts significant impact on the interaction energy. (C) 2016 Elsevier B.V. All rights reserved.