[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
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. (C) 2010 Elsevier Ltd. All rights reserved.