文献类型：期刊文献

英文题名：Computational structural screening and tuned MAF-5/MAF-6 phase transformation for enhanced adsorption of trace benzene from vinyl acetate

作者：Jiang, Hao[1];Zhang, Chenyu[1];Qiu, Pengyuan[2];Liu, Chuanlei[1];Wu, Bingxin[1];Yang, Yunxin[2];Wu, Qiumin[1];Zhang, Yuning[3];Sun, Hui[1,4]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Green Chem Engn & Ind Catalysis, Shanghai 200237, Peoples R China;[2]SINOPEC Shanghai Res Inst Petrochem Technol Co Ltd, State Key Lab Green Chem Engn & Ind Catalysis, Shanghai 201208, Peoples R China;[3]Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Dept Adv Opt & Microelect Equipment, Shanghai 201800, Peoples R China;[4]Xinjiang Univ, Sch Chem Engn & Technol, Minist Key Lab Oil & Gas Fine Chem, Urumqi 830046, Peoples R China

年份：2026

卷号：407

外文期刊名：SEPARATION AND PURIFICATION TECHNOLOGY

收录：;EI(收录号：20262721040991);Scopus(收录号：2-s2.0-105043569005);WOS:【SCI-EXPANDED(收录号:WOS:001816727200001)】；

基金：This work is supported by the National Natural Science Foundation of China (Grant 22178109 and 21878097) and the Key R & D Project in Xinjiang Uygur Autonomous Region (2024B01018) , and SINOPEC Corp. (224176) .

语种：英文

外文关键词：High-throughput screening; Phase transformation; MAF-5; MAF-6; Benzene; Vinyl acetate

摘要：Selective removal of trace benzene (Bz) from vinyl acetate (VA) remains intrinsically challenging due to the unfavorable differences in physicochemical properties. Herein, high-throughput computational screening was combined with a phase-engineering strategy to identify zeolitic imidazolate framework (ZIF) candidates for Bz capture. Based on Grand Canonical Monte Carlo (GCMC) simulations, metal azolate framework-6 (MAF-6) exhibits the highest calculated selectivity of 14.29 under a Bz/VA molar ratio of 0.0001/0.9999 at 373 K and 100 kPa. Inspired by this prediction, a series of MAF-5/MAF-6 supramolecular isomers with tunable phase compositions were synthesized via a modified rapid solution-mixing method. Comprehensive characterizations confirm that the phase transformation from MAF-5 (Ana topology) to MAF-6 (Rho topology) is accompanied by a more developed pore structure, a more flexible ZnN coordination environment, and slightly reduced thermal stability. As a result, the equilibrium Bz adsorption capacity increases from 2.2 mg/g for Cy(0)-MAF (MAF-5) to 7.3 mg/g for Cy(1.00%)-MAF (MAF-6). Additionally, Cy(1.00%)-MAF shows substantially improved dynamic Bz removal performance, reducing the Bz concentration from 98.7 ppm to similar to 30 ppm. Radial distribution functions (RDFs) and adsorption-energy analyses reveal that phase transformation weakens VA adsorption more strongly than Bz adsorption, increasing the Bz/VA adsorption energy gap from 1.5 to 7.1 kJ/mol. This work demonstrates the promise of MAF-6 for Bz capture, and provides a viable phase-engineering strategy for regulating adsorption behavior on chemically identical ZIFs.