Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study

被引:60
作者
Braga, S. F. [1 ]
Coluci, V. R.
Baughman, R. H.
Galvao, D. S.
机构
[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, UNICAMP, BR-13083970 Campinas, SP, Brazil
[2] Univ Texas, Dept Chem, NanoTech Inst, Richardson, TX USA
基金
美国国家科学基金会; 巴西圣保罗研究基金会;
关键词
D O I
10.1016/j.cplett.2007.04.060
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report molecular dynamics results on the hydrogen uptake in carbon nanoscrolls (CNs), CNs are formed from helically wrapped graphite layers. We observed that at low temperatures significant H-2 storage is possible, but at higher temperatures thermal energies drastically reduce this capacity. Only a small fraction of hydrogen is adsorbed between scroll layers. Using temperature as the sorption/desorption variable we have observed that hydrogen can be released from the CN by temperature increase and can be readsorbed when the system is cooled. Higher capacities are expected if the CNs interlayer spacings are increased, making them an attractive nanostructure for H, storage having fast kinetics for charge/discharge. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码:78 / 82
页数:5
相关论文
共 33 条
[1]   Hydrogen desorption and adsorption measurements on graphite nanofibers [J].
Ahn, CC ;
Ye, Y ;
Ratnakumar, BV ;
Witham, C ;
Bowman, RC ;
Fultz, B .
APPLIED PHYSICS LETTERS, 1998, 73 (23) :3378-3380
[2]   GROWTH, STRUCTURE, AND PROPERTIES OF GRAPHITE WHISKERS [J].
BACON, R .
JOURNAL OF APPLIED PHYSICS, 1960, 31 (02) :283-290
[3]   Carbon nanotubes - the route toward applications [J].
Baughman, RH ;
Zakhidov, AA ;
de Heer, WA .
SCIENCE, 2002, 297 (5582) :787-792
[4]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[5]   Structure and dynamics of carbon nanoscrolls [J].
Braga, SF ;
Coluci, VR ;
Legoas, SB ;
Giro, R ;
Galvao, DS ;
Baughman, RH .
NANO LETTERS, 2004, 4 (05) :881-884
[6]   A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons [J].
Brenner, DW ;
Shenderova, OA ;
Harrison, JA ;
Stuart, SJ ;
Ni, B ;
Sinnott, SB .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (04) :783-802
[7]   Hydrogen adsorption in microporous alkali-doped carbons -: (activated carbon and single wall nanotubes) [J].
Challet, S ;
Azaïs, P ;
Pellenq, RJM ;
Isnard, O ;
Soubeyroux, JL ;
Duclaux, L .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2004, 65 (2-3) :541-544
[8]   Hydrogen storage in graphite nanofibers [J].
Chambers, A ;
Park, C ;
Baker, RTK ;
Rodriguez, NM .
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (22) :4253-4256
[9]   Chemisorption of hydrogen molecules on carbon nanotubes under high pressure [J].
Chan, SP ;
Chen, G ;
Gong, XG ;
Liu, ZF .
PHYSICAL REVIEW LETTERS, 2001, 87 (20) :205502-1
[10]   High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures [J].
Chen, P ;
Wu, X ;
Lin, J ;
Tan, KL .
SCIENCE, 1999, 285 (5424) :91-93