摘要
重金属污染严重威胁着生态环境的平衡与稳定.碳纳米管因其比表面积较大,官能团丰富以及结构稳定等特性,对重金属离子具有良好的吸附能力,是废水处理中一种具有广泛应用前景的纳米材料.近年来,随着计算机技术和量子理论的不断发展,理论计算发展迅速.理论计算能够从微观角度分析吸附剂与吸附质之间可能存在的相互作用,探究两者之间的作用机理,为解释实验现象提供理论参考.本文从理论计算角度,以静态密度泛函理论计算与动态分子动力学模拟两方面,总结了碳纳米管在吸附重金属方面的研究进展.从碳纳米管的计算模型、优化结构、电子特性和能量等角度进行分析综述,探究碳纳米管与重金属离子之间的相互作用机理,以期能够为碳纳米管等纳米材料在废水处理中的广泛应用提供理论支持.
Heavy metal pollution is a serious threat to the balance and stability of the ecological environment.Due to their large specific surface area,rich functional groups and stable structure,carbon nanotubes have good adsorption capacity for heavy metal,and become a kind of nano materials with wide application prospects in wastewater treatment.In recent years,with the continuous development of computer technology and quantum theory,theoretical calculation has developed rapidly.We can analyze the possible interaction between adsorbent and adsorbate from the micro perspective,explore the interaction mechanism between them,and provide theoretical reference for explaining experimental phenomena.From the perspective of theoretical calculation,this work summarized the research progress of carbon nanotubes in the adsorption of heavy metal from aspects of density functional theory calculation and molecular dynamics simulation.In order to provide theoretical support for the wide application of carbon nanotubes and other nano materials in the wastewater treatment,we analyzed and summarized the calculational model,optimized configuration,electronic properties and interaction energy of carbon nanotubes,and explored the interaction mechanism between carbon nanotubes and heavy metal.
作者
马欣洁
赵超锋
艾玥洁
MA Xinjie;ZHAO Chaofeng;AI Yuejie(College of Environmental Science and Engineering,North China Electric Power University,Beijing,102206,China)
出处
《环境化学》
CAS
CSCD
北大核心
2023年第1期55-70,共16页
Environmental Chemistry
基金
国家自然科学基金(22076044)资助。
关键词
重金属
碳纳米管
密度泛函理论
分子动力学模拟
吸附.
heavy metal
carbon nanotube
density functional theory
molecular dynamics simulation
adsorption.
