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Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing
Peng, Xuan; Zhou, Jing; Wang, Wenchuan; Cao, Dapeng
2010-11
发表期刊CARBON
ISSN0008-6223
卷号48期号:13页码:9,3760-3768
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, Peoples R China; [Zhou, Jing] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China; [Wang, Wenchuan; Cao, Dapeng] Beijing Univ Chem Technol, Key Lab Nanomat, Minist Educ, Div Mol & Mat Simulat, Beijing 100029, Peoples R China
通讯作者pengxuan@mail.buct.edu.cn
其他摘要We perform a molecular simulation study on methane and carbon dioxide storage in carbon nanoscrolls. The effects of temperature and pressure, interlayer spacing, VDW gap and innermost radius on the gas storage have been examined extensively. It is found that the adsorption of gases on pristine carbon nanoscrolls is relatively low. However, once the interlayer spacing is expanded, both adsorption capacities of methane and carbon dioxide exhibit a significant improvement. In particular, the excess uptake of methane reaches 13 mmol/g at p = 6.0 MPa and T = 298.15 K and VDW gap Delta = 1.1 nm, which is about 3.5 times of uptake of the pristine carbon nanoscrolls; while the uptake of carbon dioxide could also be raised by 294.9% at T = 298.15 K and p = 3.0 MPa and Delta = 1.5 nm, reaching 30.21 mmol/g at 6.0 MPa. This work demonstrates that carbon nanoscrolls with an expansion of interlayer spacing may be a suitable material for methane storage and carbon dioxide capture.
关键词Monte-carlo-simulation Covalent Organic Frameworks Activated Carbon Hydrogen Storage Gibbs Ensemble Pore-size Nanostructured Carbon Molecular Simulation Nanotube Arrays Slit Pores
学科领域Chemistry ; Materials Science
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收录类别SCI
语种英语
项目资助者NSF of China [20806003, 20736002]; National Scientific Research Funding [ZD0901]; Beijing University of Chemical Technology (BUCT); Guangzhou Center for Gas Hydrate Research, Chinese Academy of Sciences [CASHYD0907s3]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/8473
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,Zhou, Jing,Wang, Wenchuan,et al. Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing[J]. CARBON,2010,48(13):9,3760-3768.
APA Peng, Xuan,Zhou, Jing,Wang, Wenchuan,&Cao, Dapeng.(2010).Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing.CARBON,48(13),9,3760-3768.
MLA Peng, Xuan,et al."Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing".CARBON 48.13(2010):9,3760-3768.
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