Adsorption of amphetamine on deep eutectic solvents functionalized graphene oxide/metal-organic framework nanocomposite: Elucidation of hydrogen bonding and DFT studies

作者全名："Liu, Yujie; Cao, Shurui; Liu, Zhenghong; Wu, Duanhao; Luo, Mengni; Chen, Zhiqiong"

作者地址："[Liu, Yujie; Chen, Zhiqiong] Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China; [Cao, Shurui; Liu, Zhenghong; Wu, Duanhao; Luo, Mengni] Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China; [Cao, Shurui] Southwest Univ Polit Sci & Law, Criminal Invest Law Sch, Chongqing 401120, Peoples R China; [Chen, Zhiqiong] 1 Yixueyuan Rd, Chongqing 400016, Peoples R China"

通信作者："Chen, ZQ (通讯作者)，1 Yixueyuan Rd, Chongqing 400016, Peoples R China."

来源：CHEMOSPHERE

ESI学科分类：ENVIRONMENT/ECOLOGY

WOS号：WOS:000952636700001

JCR分区：Q1

影响因子：8.1

年份：2023

卷号：323

期号：　

开始页：　

结束页：　

文献类型：Article

关键词：Deep eutectic solvent; Hydrogen bonding; Amphetamine; Adsorption selectivity; DFT calculation

摘要："The efficient and selective removal of amphetamine (AMP) from water bodies is significant for environmental remediation. In this study, a novel strategy for screening deep eutectic solvent (DES) functional monomers was proposed based on density functional theory (DFT) calculations. Using magnetic GO/ZIF-67 (ZMG) as substrates, three DES-functionalized adsorbents (ZMG-BA, ZMG-FA, and ZMG-PA) were successfully synthesized. The isothermal results showed that the DES-functionalized materials introduced more adsorption sites and mainly contributed to the formation of hydrogen bonds. The order of the maximum adsorption capacity (Q(m)) was as follows: ZMG-BA (732.110 mu g.g(-1)) > ZMG-FA (636.518 mu g.g(-1)) > ZMG-PA (564.618 mu g.g(-1)) > ZMG (489.913 mu g.g(-1)). The adsorption rate of AMP on ZMG-BA was the highest (98.1%) at pH 11, which could be explained by the less protonation of -NH2 from AMP being more favorable for forming hydrogen bonds with the -COOH of ZMG-BA. The strongest affinity of the -COOH of ZMG-BA for AMP was reflected in the most hydrogen bonds and the shortest bond length. The hydrogen bonding adsorption mechanism was fully explained by experimental characterization (FT-IR, XPS) and DFT calculations. Frontier Molecular Orbital (FMO) calculations showed that ZMG-BA had the lowest HOMO-LUMO energy gap (E-gap), the highest chemical activity and the best adsorption"

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