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

机构：[1] Huaneng Clean Energy Research Institute, Beijing, 102209, China; [2] Xinjiang Petroleum Engineering Co., Ltd., Karamay, 834000, China; [3] China Nuclear Power Engineering Co., Ltd., Beijing, 100142, China; [4] Beijing Key Laboratory of CO2 Capture and Process, Beijing, 100084, China; [5] National Key Laboratory of High-Efficiency Flexible Coal Power Generation and Carbon Capture Utilization and Storage, Beijing, 102209, China; [6] School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing, 100083, China; [7] College of Biochemical Engineering, Beijing Union University, Beijing, 100101, China

第一机构：Huaneng Clean Energy Research Institute, Beijing, 102209, China

通讯机构：[3]China Nuclear Power Engineering Co., Ltd., Beijing, 100142, China;[7]College of Biochemical Engineering, Beijing Union University, Beijing, 100101, 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：EI(收录号：20245317606024);Scopus(收录号：2-s2.0-85213240091)

语种：英文

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

摘要：In this work, a molecular simulation method was used to study the adsorption of seven combustion products (CO2, H2O, SO2, N2, O2, 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. ? 2024 by the authors.