Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing

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 Δ = 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 Δ = 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.