分子模拟研究Mg-MOF-74吸附工业废气中的CS_(2)  

Molecular Simulation Study on the Adsorption of CS_(2) in Industrial Exhuast by Mg-MOF-74

作　　者：李婕[1] 刘佳祥 陶文铨[1] 李卓[1] LI Jie;LIU Jiaxiang;TAO Wenquan;LI Zhuo(College of Environmental Science and Engineering,Tongji University,Shanghai 200092,China)

机构地区：[1]同济大学环境科学与工程学院,上海200092

出　　处：《工程热物理学报》2024年第12期3777-3782,共6页Journal of Engineering Thermophysics

基　　金：国家自然科学基金面上项目(No.52076152);中央高校基本科研业务费专项资金资助。

摘　　要：二硫化碳(CS_(2))是工业废气中常见的污染物,即使较低浓度也会对人体健康、环境、工业设备造成巨大危害。吸附法是分离工业废气中CS_(2)经济环境效益较高的方法之一。本文采用巨正则蒙特卡洛和分子动力学方法研究了金属-有机框架材料(Mg-MOF-74)及其改性材料(NH_(2)-Mg-MOF-74)对CS_(2)的吸附性能和微观吸附机制,以期获得高效富集CS_(2)的材料并有望应用于工业生产。研究结果表明:材料对CS_(2)的吸附量高于活性炭、沸石等传统材料,属于Langmiur单分子层吸附;低压条件下,氨基(-NH_(2))有效增大了金属Mg附近的吸附密度,提高了材料的吸附性能。Carbon disulfide(CS_(2))is a common pollutant in industrial exhuast.Even low concen-trations can cause great harm to human health,environment and industrial equipment.Adsorption is one of the potential methods with higher economic and environmental benefits for separating CS_(2) from industrial exhaust.In this paper,the grand canonical Monte Carlo and molecular dynamics methods are used to study the adsorption performance and microscopic mechanism of metal-organic framework(Mg-MOF-74)and its chemical modification material(NH_(2)-Mg-MOF-74)on CS_(2),in or-der to find a material that can efficiently enrich CS_(2) and are expected to be used in industrial production.The results indicate that the adsorption capacity of Mg-MOF-74 to CS_(2) is higher than that of traditional materials such as activated carbon and zeolite,which belongs to Langmiur mono-layer adsorption.Under low pressure conditions,the amino group(-NH_(2))effectively increases the adsorption density near the metal Mg and improves the adsorption of the material performance.

关 键 词：巨正则蒙特卡洛 二硫化碳 金属有机框架材料 物理吸附 

分 类 号：X5[环境科学与工程—环境工程]