文献类型：期刊文献

英文题名：Understanding the Effective Capture of H2S/CO2 from Natural Gas Using Ionic Liquid@MOF Composites

作者：Gao, Weiqun[1];Zheng, Weizhong[1];Sun, Weizhen[1];Zhao, Ling[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2022

卷号：126

期号：46

起止页码：19872

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20224713140681);WOS:【SCI-EXPANDED(收录号:WOS:000884850900001)】；

语种：英文

外文关键词：Adsorption - Carbon dioxide - Density functional theory - Molecular dynamics - Natural gas

摘要：Ionic liquids (ILs)/metal-organic framework (MOF) composites with unprecedented (CO2 and H2S)/CH4 selectivity are promising in producing high-quality natural gas for energy. Herein, the adsorption and separation of CO2/H2S/CH4 on a series of IL-incorporated MOF-108 materials were studied by Grand Canonical Monte Carlo (GCMC), molecular dynamic (MD), and density functional theory (DFT). The results indicate that MOF-108 remains stable after incorporating ILs. The IL/ MOF composites with a stronger affinity to sorbate molecules can boost the acid gas capture ability and weaken the undesired methane adsorption. Furthermore, the choline-based amino acid IL/MOF composites generally show excellent separation performance due to the polarizable nature of ILs and the suitable annular space formed between IL and MOF-108. DFT analysis suggests that ILs can act as new adsorption sites for H2S and CO2. The IL in MOF-108 greatly boosts the framework attraction to H2S, thus making H2S more competitive for the adsorption sites of the IL/ MOF frameworks than CO2. Finally, the results show that15 wt % [Chl][Ala]/MOF composite exhibits excellent (H2S and CO2)/ CH4 selectivity of about 735% higher than the original MOF.