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Computational Study on Purification of CO2 from Natural Gas by C-60 Intercalated Graphite
Peng, Xuan; Cao, Dapeng; Wang, Wenchuan
2010-09-05
发表期刊INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
卷号49期号:18页码:10,8787-8796
产权排序[Peng, Xuan] Beijing Univ Chem Technol, Coll Informat Sci & Technol, Beijing 100029, Peoples R China; [Peng, Xuan] Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China; [Cao, Dapeng; Wang, Wenchuan] Beijing Univ Chem Technol, Div Mol & Mat Simulat, Key Lab Nanomat, Minist Educ, Beijing 100029, Peoples R China
通讯作者pengxuan@mail.buct.edu.cn
其他摘要By combining grand canonical Monte Carlo (GCMC) simulations with adsorption theory, we perform a computational study on adsorption of CH4 and CO2 gases and purification of CO2 from the CH4-CO2 and N-2-CO2 binary mixtures by the C-60 intercalated graphite. The adsorption isotherms, isosteric heats and snapshots of pure gases have been examined extensively. It is found that the maximum excess uptakes at 298 K are relatively low, only giving 4.04 and 4.96 mmol/g for CH4 and CO2, respectively, due to a low porosity of 0.45 and a large crystal density of 1.57 g/cm(3) of this material. It indicates that the pristine material is not suitable for gas storage. However, this material provides excellent selectivity for CO2, and the selectivity at ambient condition can reach 8 and 50 for the CH4-CO2 and N-2-CO2 mixture, respectively. Furthermore, the selectivity of CO2 is almost independent of the bulk gas composition for P > 0.1 MPa. The dual-site Langmuir-Freundlich (DSLF) equation is used to fit the adsorption isotherms of pure gases from GCMC simulations, and the corresponding parameters are obtained. Moreover, we further predicted the adsorption behavior of binary mixtures by the DSLF-based ideal adsorption solution theory (IAST). Although the IAST theory slightly overestimates the selectivity, compared to GCMC results, the uptakes and selectivity from both methods are basically consistent. To improve the adsorption capacities, we further tailor the structural parameter "g" of the C-60 intercalated graphite by GCMC simulations. For equimolar gas composition, at the condition of g = 1.4 nm and 6 MPa, the CO2 uptakes could be raised by 200%, approaching 12 mmol/g for both mixtures, without loss of the selectivity for CO2. In summary, this work demonstrates that the C-60 intercalated graphite is an excellent material for CO2 purification, especially for N-2-CO2 system at room temperature.
关键词Monte-carlo-simulation Binary-mixture Adsorption Mesoporous Carbon Cmk-1 Molecular Simulation Hydrogen Adsorption C-168 Schwarzite Gcmc Simulation Storage Methane Dioxide
学科领域Engineering
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收录类别SCI
语种英语
项目资助者NSF of China [20806003, 20736002]; BUCT; Guangzhou Center for Gas Hydrate Research, Chinese Academy of Sciences [CASHYD0907s3]; National Science and Research Foundation [ZD0901]; Huo Yingdong Fundamental Research Foundation [121070]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/8487
专题中国科学院广州能源研究所
推荐引用方式
GB/T 7714
Peng, Xuan,Cao, Dapeng,Wang, Wenchuan. Computational Study on Purification of CO2 from Natural Gas by C-60 Intercalated Graphite[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2010,49(18):10,8787-8796.
APA Peng, Xuan,Cao, Dapeng,&Wang, Wenchuan.(2010).Computational Study on Purification of CO2 from Natural Gas by C-60 Intercalated Graphite.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,49(18),10,8787-8796.
MLA Peng, Xuan,et al."Computational Study on Purification of CO2 from Natural Gas by C-60 Intercalated Graphite".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 49.18(2010):10,8787-8796.
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