文献类型：期刊文献

英文题名：Molecular Simulation of Adsorption Separation of CO₂ from Combustion Exhaust Mixture of Commercial Zeolites

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

第一作者：Wang, Yutong

通讯作者：Li, ZY[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]Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[4]Beijing Key Lab CO2 Capture & Proc, Beijing 100084, Peoples R China;[5]Natl Key Lab High Efficiency Flexible Coal Power, Beijing 102209, Peoples R China;[6]Beijing United Univ, Coll Biochem Engn, Beijing 100083, Peoples R China

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

通讯机构：[1]corresponding author), Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[2]corresponding author), Beijing United Univ, Coll Biochem Engn, Beijing 100083, 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：2023

卷号：11

期号：10

外文期刊名：PROCESSES

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001092602200001)】；

基金：The authors would like to express gratitude to the Fundamental Research Funds for the Central Universities (No. FRF-IDRYGD21-02), CHINA HUANENG GROUP (No. HNKJ22-H13), Academic Research Projects of Beijing Union University (No. ZK10202203, ZK70202102, JZ10202002) and several researchers, Yutong Wang, Xu Jiang, Xiong Yang, Shiqing Wang, Xiaolong Qiu, Lianbo Liu, Shiwang Gao, for their great help. We would also like to thank Li Ziyi and Xiong Yang from the University of Science and Technology Beijing for their guidance on the article.

语种：英文

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

摘要：The adsorption thermodynamics and kinetics of CO2 and six combustion products (H2O, SO2, N-2, O-2, NO and NO2) of two most commonly used commercial zeolites (13X and 5A) were studied based on validated molecular simulations. Adsorption isotherms at wide range of temperatures (253-333 K) were fitted by a Langmuir model, obtaining equilibrium parameters including the adsorption capacity, strength, heterogeneity and CO2 selectivity from the mixture. The diffusion coefficients, isosteric adsorption heats and distributions of potential energy were simulated for further explanation. The comprehensive evaluation results suggest that, in actual combustion product mixtures, the presence of H2O in combustion products has a significant impact on CO2 capture efficiency. Under the influence of water, the adsorption capacity of CO2 was reduced by over 80%.