Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1086, Issue -, Pages 45-51Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2016.04.017
Keywords
Functionalized graphene; B/N doping; Interaction energy; Amino acids; Adsorption; DFT
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Funding
- Department of Science and Technology (DST), Government of India [SERB/F/5846/2014-15]
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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.
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