苯酚在多孔金属有机框架材料中吸附扩散的分子模拟  

Adsorption and Diffusion of Phenol in Porous Metal-Organic Frameworks

作　　者：刘佳祥 陶文铨 吴志根[1] 李卓[1] LIU Jiaxiang;TAO Wenquan;WU Zhigen;LI Zhuo(State Key Laboratory of Pollution Control and Resource Reuse,Tongji University,Shanghai 200092,China)

机构地区：[1]同济大学污染控制与资源化研究国家重点实验室,上海200092

出　　处：《工程热物理学报》2023年第12期3387-3392,共6页Journal of Engineering Thermophysics

基　　金：国家自然科学基金项目(No.51676141);中央高校基本科研业务费专项资金资助。

摘　　要：苯酚因其高毒性和难生物降解性被列为优先处理污染物,对其有效去除十分重要。本文采用分子模拟方法探索两种多孔有机金属框架材料(Metal organic frameworks,MOFs)对苯酚的吸附扩散机理。研究结果表明,Cu-BTC对低浓度苯酚溶液具有良好吸附效果,在浓度约为200 mg·L^(-1)时达到吸附饱和,饱和容量为80 mg·g^(-1);而MIL-53(Al)则在浓度超过500mg·L^(-1)时对苯酚大量吸附,饱和吸附量达到450 mg·g^(-1)。为深入理解MOF对苯酚的吸附过程,对其扩散现象进一步研究,并确定了氢键和π-π堆积作用是苯酚吸附的主要作用力。该研究从分子层面上获得了多孔MOF材料对苯酚吸附的微观机制,并且表明Cu-BTC和MIL-53(Al)对酚类污染物吸附处理具有广阔的应用前景。Phenol is considered as a priority pollutant in environment due to its high toxicity and hard to biodegradation,thus its effective removal is very important.We here report a molecular simulation study to probe the adsorption and diffusion mechanisms of phenol in two metal-organic frameworks(MOFs)Cu-BTC and MIL-53(Al).The results indicate that Cu-BTC has excellent adsorption ability to low concentration of phenol solution.It reaches the saturation adsorption at concentration of 200 mg·L^(-1) and adsorption capacity is 80 mg·L^(-1);MIL-53(Al)adsorbs a large amount phenol at the concentration exceeds 500 mg·L^(-1) and its adsorption capacity is 450 mg·L^(-1).To well understand the adsorption process of phenol,the diffusion behavior was further investigated that the hydrogen bond andπ−πstacking interactions are the main adsorption forces.This study not only provides fundamental insight into the microscopic properties on the adsorption of phenol by nanomaterials,but shows that Cu-BTC and MIL-53(Al)have potential applications in the removal of phenol pollutants.

关 键 词：金属有机框架材料 苯酚 分子模拟 吸附 扩散 

分 类 号：TK123[动力工程及工程热物理—工程热物理]