The adsorption of polar amino acids on nitrogen-cantaining graphene materials : Density functional calculations

• Main Authors: Jian-Hong Chen, 陳建宏
• Other Authors: Hsin-Tsung Chen
• Format: Others
• Language: zh-TW
• Published: 2017
• Online Access: http://ndltd.ncl.edu.tw/handle/53840906548959416454

碩士 === 中原大學 === 化學研究所 === 105 === Density functional theory calculations are carried out to investigate the adsorption behaviors of different polar amino acids on various nitrogen containing graphene sheets. As compared to the pristine graphene, we found that N doped graphene (graphitic N) could slightly enhance the adsorption energies of amino acids. The defective nitrogen-containing graphene pyridinic N exhibits better adsorption capacity for amino acids, and the increase of nitrogen content could effectively enhance the adsorption of amino acids. According to the geometries of defect site, there are two kinds of nitrogen on defect site of graphene: pyridinic N ad pyrrolic N groups, and pyridinic N group could obviously enhance the adsorption energies of amino acids adsorption energies, especially for the imidazolyl-containing histidine in our work. We also consider the hydrogenation of pyridinic N group and found hydrogenation of pyridinic N resulting in the formation of pyridinic N-H would reduce the adsorption abilities due to the reduction of polarization of pyrrolic N groups. Finally, the adsorption abilities of functional groups on edge site of graphene were also investigated and pyridinic N on edge site was found to have better adsorption energy for arginine than other amino acids.