"Insights of the adsorption mechanism of ketamine on 3D hierarchically porous carbon: Characterization, experiment and simulation calculation"

作者全名："Cao, Shurui; Liu, Yan; Tian, Yu; Xi, Cunxian; Tian, Jie; Liu, Zhenghong; Yang, Jinyou; Chen, Zhiqiong"

作者地址："[Cao, Shurui; Tian, Jie; Liu, Zhenghong; Yang, Jinyou] Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China; [Cao, Shurui] Southwest Univ Polit Sci & Law, Criminal Invest Sch, Chongqing 401120, Peoples R China; [Liu, Yan; Tian, Yu; Chen, Zhiqiong] Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China; [Xi, Cunxian] Inspection Tech Ctr Chongqing Customs, Chongqing 400020, Peoples R China"

通信作者："Cao, SR (通讯作者)，Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China."

来源：APPLIED SURFACE SCIENCE

ESI学科分类：MATERIALS SCIENCE

WOS号：WOS:000914068100001

JCR分区：Q1

影响因子：6.7

年份：2023

卷号：614

期号：　

开始页：　

结束页：　

文献类型：Article

关键词：Biochar; Metal-organic framework; Ketamine; Adsorption; Simulation calculation

摘要："Psychoactive substances can irreversibly harm human health and threaten ecologic environment after entering the environment. 3D hierarchically porous carbon obtained from magnetic biochar/metal-organic framework (MBC/MOF) has been successfully prepared by changing ZIF-8 and waste biomass ratio. Comprehensive characterization results before and after ketamine adsorption showed the possible adsorption mechanisms including chelation, pi-pi, H-bond interaction and pore filling. Batch experiments have proved chemical and physical adsorption coexist, in which chemisorption was dominant. 7 pi-pi interaction and H-bond interaction were confirmed by the humic acid and pH experiments, respectively. Further analysis of Molecular Dynamics simulations indicated that the chelation was stronger than the pi-pi interaction and H-bond interaction. Specifically, the Zn of ZIF-8 in MBC/MOF acted as a chelating site, the pi-pi interaction occurred between the graphene-like structure of MBC and the benzene ring of ketamine, the hydrogen bonding interaction was found between the oxygen-rich functional groups of MBC/MOF and the oxygen atoms of ketamine (O-H center dot center dot center dot O). Anion, cation, leaching and cycle experiments indicated the MBC/MOF had outstanding anti-interference ability, high reusability, excellent stability and safety. These findings will broaden the applications of metal organic framework and magnetic biochar in the field of pollutants adsorption."

基金机构："Science and Technology Bureau of Yubei District, Chongqing, China [2021]; Chongqing Municipal Education Commission of China [KJCXZD2020016, KJZD-K202100301]; Chongqing Science and Technology Commission of China [cstc2021jcyj-msxmX0715, cstc2019jscx-msxmX0274]; Southwest University of Political Science and Law, China [2021-XZRCXM005]"

基金资助正文："The study was financially supported by the Science and Technology Bureau of Yubei District, Chongqing, China (Grant No. 2021 (Agricultural Cooperative) 13) ; the Chongqing Municipal Education Commission of China (Grant No. KJCXZD2020016 and No. KJZD-K202100301) ; the Chongqing Science and Technology Commission of China (Grant No. cstc2021jcyj-msxmX0715 and No. cstc2019jscx-msxmX0274) and the Southwest University of Political Science and Law, China (Grant No. 2021-XZRCXM005) ."