文献类型：期刊文献

英文题名：Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

作者：Sun, Weizhen[1,2,3];Lin, Li-Chiang[2];Peng, Xuan[2,4];Smit, Berend[2,5,6]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA;[3]E China Univ Sci & Technol, Key Lab Adv Control & Optimizat Chem Proc, Shanghai 200237, Peoples R China;[4]Beijing Univ Chem Technol, Dept Automat, Coll Informat Sci & Technol, Beijing 100029, Peoples R China;[5]Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA;[6]Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA

年份：2014

卷号：60

期号：6

起止页码：2314

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20141917697992);WOS:【SCI-EXPANDED(收录号:WOS:000335196900029)】；

基金：WZS and XP were supported by the China Scholarship Council (CSC). XP was supported by the Open Project of State Key Laboratory of Clean Energy Utilization (No. ZJU-CEU2010020), and the Open Project of State Key Laboratory of Chemical Engineering (SKL-Che-12C01). LCL and BS were supported as part of the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001015.

语种：英文

外文关键词：harmful gas removal; adsorbent material; molecular simulation; adsorption separation

摘要：Sulfur oxides (SO2) and nitrogen oxides (NOx) are principal pollutants in the atmosphere due to their harmful impact on human health and environment. We use molecular simulations to study different adsorbents to remove SO2 and NOx from flue gases. Twelve representative porous materials were selected as possible candidates, including metal-organic frameworks, zeolitic imidazolate frameworks, and all-silica zeolites. Grand canonical Monte Carlo simulations were performed to predict the (mixture) adsorption isotherms to evaluate these selected materials. Both Cu-BTC and MIL-47 were identified to perform best for the removal of SO2 from the flue gases mixture. For the removal of NOx, Cu-BTC was shown to be the best adsorbent. Additionally, concerning the simultaneous removal of SO2, NOx, and CO2, Mg-MOF-74 gave the best performance. The results and insights obtained may be helpful to the adsorbents selection in the separation of SO2 and NOx and carbon capture. (c) 2014 American Institute of Chemical Engineers AIChE J, 60: 2314-2323, 2014