TY - JOUR
T1 - A nanocontainer for the storage of hydrogen
AU - Ye, X.
AU - Gu, X.
AU - Gong, X. G.
AU - Shing, Tony K.M.
AU - Liu, Zhi Feng
N1 - Funding Information:
The work reported is supported by an Earmarked Grant (Project No. CUHK 402305P) from the Research Grants Council of Hong Kong SAR Government. XGG also acknowledges support from the NNSF of China, the Special Funds for Major State Basic Research of China. We are grateful for the generous allocation of computer time on the computer clusters at the Chemistry Department, and the Center for Scientific Modeling and Computation, and on the high performance computing facilities at the Information Technology Service Center, all located at The Chinese University of Hong Kong.
PY - 2007/2
Y1 - 2007/2
N2 - Molecule hydrogen is known to have a weak van der Waals potential, which makes it difficult to raise its storage efficiency for physisorption based methods. In this report, we explore the other side of such a weak potential, the well-known compressibility of hydrogen. A (20, 0) single wall carbon nanotube based nanocontainer is designed, in which a C60 "peapod" at the cap section of the nanotube serves as a molecular valve. Diffusion barriers through such a valve is examined by molecular dynamics simulations under various conditions. It is demonstrated that H2 can first be filled into the container upon compression at low temperature, and then be locked inside it after the release of external pressure. The internal pressure that can be achieved in this design is in the GPa range at room temperature, which is much higher than the typical pressure of a few hundred bar currently employed for hydrogen storage. At 2.5 GPa, the storage weight ratio approaches a promising 7.7%.
AB - Molecule hydrogen is known to have a weak van der Waals potential, which makes it difficult to raise its storage efficiency for physisorption based methods. In this report, we explore the other side of such a weak potential, the well-known compressibility of hydrogen. A (20, 0) single wall carbon nanotube based nanocontainer is designed, in which a C60 "peapod" at the cap section of the nanotube serves as a molecular valve. Diffusion barriers through such a valve is examined by molecular dynamics simulations under various conditions. It is demonstrated that H2 can first be filled into the container upon compression at low temperature, and then be locked inside it after the release of external pressure. The internal pressure that can be achieved in this design is in the GPa range at room temperature, which is much higher than the typical pressure of a few hundred bar currently employed for hydrogen storage. At 2.5 GPa, the storage weight ratio approaches a promising 7.7%.
UR - http://www.scopus.com/inward/record.url?scp=33845294074&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33845294074&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2006.09.026
DO - 10.1016/j.carbon.2006.09.026
M3 - Article
AN - SCOPUS:33845294074
SN - 0008-6223
VL - 45
SP - 315
EP - 320
JO - Carbon
JF - Carbon
IS - 2
ER -