Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage

被引：663

作者：

Dimitrakakis, Georgios K. ^{[1
]}

Tylianakis, Emmanuel ^{[2
]}

Froudakis, George E. ^{[1
]}

机构：

[1] Univ Crete, Dept Chem, Iraklion 71003, Crete, Greece

[2] Univ Crete, Dept Mat Sci & Technol, Iraklion 71003, Crete, Greece

来源：

NANO LETTERS | 2008年 / 8卷 / 10期

关键词：

D O I：

10.1021/nl801417w

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A multiscale theoretical approach was used to investigate hydrogen storage in a novel three-dimensional carbon nanostructure. This novel nanoporous material has by design tunable pore sizes and surface areas. Its interaction with hydrogen was studied thoroughly via ab initio and grand canonical Monte Carlo calculations. Our results show that, if this material is doped with lithium cations, it can store up to 41 g H-2/L under ambient conditions, almost reaching the DOE volumetric requirement for mobile applications.

引用

页码：3166 / 3170

页数：5

共 48 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

[2] Density functional study of adsorption of molecular hydrogen on graphene layers [J].

Arellano, JS ;

Molina, LM ;

Rubio, A ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (18) :8114-8119

[3] Interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes [J].

Arellano, JS ;

Molina, LM ;

Rubio, A ;

López, MJ ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (05) :2281-2288

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] Optimum conditions for adsorptive storage [J].

Bhatia, SK ;

Myers, AL .

LANGMUIR, 2006, 22 (04) :1688-1700

[6] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[7] Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping -: art. no. 204721 [J].

Cabria, I ;

López, MJ ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20)

[8] 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

[9] Storage of hydrogen in single-walled carbon nanotubes [J].

Dillon, AC ;

Jones, KM ;

Bekkedahl, TA ;

Kiang, CH ;

Bethune, DS ;

Heben, MJ .

NATURE, 1997, 386 (6623) :377-379

[10] Sorption properties of carbon nanostructures [J].

Eletskii, AV .

PHYSICS-USPEKHI, 2004, 47 (11) :1119-1154

← 1 2 3 4 5 →