文献类型：期刊文献

英文题名：Molecular Simulation of Adsorption of CO₂ from a Combustion Exhaust Mixture of Zeolites with Different Topological Structures

作者：Wang, Shiqing[1];Jiang, Xu[2];Wang, Yutong[1];Liu, Jiaxin[3];Qiu, Xiaolong[1];Liu, Lianbo[4];Gao, Shiwang[5];Yang, Xiong[6];Ma, Jing[3];Zhang, Chuanzhao[7]

第一作者：Wang, Shiqing

通讯作者：Ma, J[1];Zhang, CZ[2]

机构：[1]Huaneng Clean Energy Res Inst, Beijing 102209, Peoples R China;[2]Xinjiang Petr Engn Co Ltd, Karamay 834000, Peoples R China;[3]China Nucl Power Engn Co Ltd, Beijing 100142, Peoples R China;[4]Capture & Proc, Beijing 100084, Peoples R China;[5]Natl Key Lab High Efficiency Flexible Coal Power G, Beijing 102209, Peoples R China;[6]Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[7]Beijing Union Univ, Coll Biochem Engn, Beijing 100101, Peoples R China

第一机构：Huaneng Clean Energy Res Inst, Beijing 102209, Peoples R China

通讯机构：[1]corresponding author), China Nucl Power Engn Co Ltd, Beijing 100142, Peoples R China;[2]corresponding author), Beijing Union Univ, Coll Biochem Engn, Beijing 100101, Peoples R China.|[1141726]北京联合大学生物化学工程学院;[11417]北京联合大学;

年份：2024

卷号：12

期号：12

外文期刊名：PROCESSES

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001385485900001)】；

基金：This research was funded by the Fundamental Research Funds for the Central Universities (No. FRF-IDRYGD21-02); CHINA HUANENG GROUP (No. HNKJ22-H13); China National Nuclear Corporation Young Talents Project (KY24033); and Academic Research Projects of Beijing Union University (Nos. ZK10202203, ZK70202102, ZK20202202).

语种：英文

外文关键词：CO2 adsorption; adsorption thermodynamics; molecular simulation; carbon capture

摘要：In this work, a molecular simulation method was used to study the adsorption of seven combustion products (CO2, H2O, SO2, N-2, O-2, NO and NO2) on three zeolites with different topological structures (4A, MIF and MOR). Adsorption isotherms of pure components and mixtures at a wide range of temperatures (253-333 K) were calculated using the Monte Carlo method, obtaining equilibrium parameters including the adsorption capacity, adsorption heat and energy distribution. The calculation results indicated that 4A zeolite with more micropores has a stronger adsorption performance for CO2. The presence of water significantly reduced the CO2 capture efficiency of the three zeolites, and the CO2 adsorption amount decreased by more than 80%. Adsorption kinetics was studied using the molecular dynamic (MD) method, MFI and MOR, with channel-type pore structures exhibiting stronger gas diffusion performance, though their separation efficiency was not high. A 4A zeolite has the potential for kinetic separation of CO2.