Selective adsorption of liquid long-chainα-olefin/paraffin on Mg-MOF-74:Adsorption behavior and interaction mechanism
作者机构：State Key Lab of Chemical EngineeringDepartment of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Key Laboratory of Green Chemical Reaction Engineering and TechnologyDepartment of Chemical EngineeringTsinghua UniversityBeijing 100084China Lu’an Chemical Group Co.Ltd.Changzhi 046299China
出 版 物：《Nano Research》 (纳米研究（英文版）)
年 卷 期：2023年第16卷第1期
页 面：1595-1605页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0714[理学-统计学（可授理学、经济学学位）] 0701[理学-数学] 0702[理学-物理学]
基 金：This work was financially supported by the National Natural Science Foundation of China(Nos.21878169 and 21991102) Key Technologies Research and Development Program of China(No.2019YFA0905100) Tsinghua University Initiative Scientific Research Program(No.2018Z05JZY010)
主 题：linearα-olefin metal-organic frameworks liquid-phase adsorption molecular simulations principle orbital interaction
摘 要：The liquid products of Fischer–Tropsch synthesis with a high content of linearα-olefins can act as valuable raw materials for increasing high added-valueα-olefin production if the challenging separation of long-chainα-olefin/paraffin is *** separation is an efficient alternative to energy-intensive ***,the selective adsorption behavior and interaction mechanism of liquidα-olefin/paraffin on Mg metal–organic framework(MOF)-74 were investigated using a combination of batch adsorption experiments and molecular simulation ***-MOF-74 exhibited 301 and 333 mg/g olefin adsorption capacities for C6 and C8 linearα-olefins in binary olefin/paraffin mixtures,respectively,and was still unsaturated at high olefin *** adsorption isotherms were analyzed and compared with the simulated results by configurational-bias grand canonical Monte Carlo(CB-GCMC)*** visualized adsorption sites by CB-GCMC simulation indicated that all adsorbates were arranged in hexagonal shapes and preferentially adsorbed by the vertex of the hexagon,where the metal node magnesium is *** adsorption energies were−1.456 and−0.378 eV for C8 linearα-olefin and paraffin,respectively,calculated by density functional theory simulation based on the visualized adsorption *** charge transfer was analyzed,and the contributions of different kinds of interactions to the overall adsorption energy were quantified by principle orbital interaction analysis to further reveal the difference in adsorption energy betweenα-olefin/paraffin and *** work also provides a general means to investigate the liquid adsorption performance and host–guest interactions in the adsorption or catalytic processes of nanoporous materials.
维普期刊数据库