Interaction between nanobuds and hydrogen molecules: A first-principles study

被引：9

作者：

Wang, Xiaoxiong ^{[1
]}

Ma, Chunguang ^{[1
]}

Chen, Kai ^{[1
]}

Li, Hongnian ^{[2
]}

Wang, Peng ^{[2
]}

机构：

[1] Nanjing Univ Sci & Technol, Coll Sci, Nanjing 210094, Peoples R China

[2] Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China

来源：

PHYSICS LETTERS A | 2009年 / 374卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Nanobuds; Hydrogen molecules; Interaction; First-principles; STORAGE; NANOTUBES; GRAPHENE;

D O I：

10.1016/j.physleta.2009.10.029

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Hydrogen storage materials are crucial for the wide application of hydrogen in fuel cells. In this Letter, the interaction between hydrogen molecules and nanobuds has been studied using the Dmol3 package. The results show that the adsorption energies of hydrogen molecules onto nanobuds range from 0.069 eV to 0.115 eV, and that the adsorption energies are not sensitive to the nanobuds' structures but closely related to the number of carbon atoms around H-2 Molecules. The energy barrier of a hydrogen molecule entering C176 is 2.38 eV. Each C176 nanobud can accommodate four H-2 molecules. The stress existing in nanobuds induces alterative charge distribution. which can improve the hydrogen storage performance of nanobuds to a certain extent. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：87 / 90

页数：4

共 30 条

[1] Mechanism of hydrogen sorption in single-walled carbon nanotubes [J].

Cheng, H ;

Pez, GP ;

Cooper, AC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (24) :5845-5846

[2] Electrochemical hydrogen storage behavior of ropes of aligned single-walled carbon nanotubes [J].

Dai, GP ;

Liu, C ;

Liu, M ;

Wang, MZ ;

Cheng, HM .

NANO LETTERS, 2002, 2 (05) :503-506

[3] From molecules to solids with the DMol3 approach [J].

Delley, B .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764

[4] New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation [J].

Deng, WQ ;

Xu, X ;

Goddard, WA .

PHYSICAL REVIEW LETTERS, 2004, 92 (16) :166103-1

[5] 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

[6] Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage [J].

Dimitrakakis, Georgios K. ;

Tylianakis, Emmanuel ;

Froudakis, George E. .

NANO LETTERS, 2008, 8 (10) :3166-3170

[7] Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage [J].

Durgun, E. ;

Ciraci, S. ;

Yildirim, T. .

PHYSICAL REVIEW B, 2008, 77 (08)

[8] Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials [J].

Gao, Yi ;

Zeng, X. C. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (38)

[9] SYNCHRONOUS-TRANSIT METHOD FOR DETERMINING REACTION PATHWAYS AND LOCATING MOLECULAR TRANSITION-STATES [J].

HALGREN, TA ;

LIPSCOMB, WN .

CHEMICAL PHYSICS LETTERS, 1977, 49 (02) :225-232

[10] Hydrogen storage in alkali-metal-decorated organic molecules [J].

Huang, Bing ;

Lee, Hoonkyung ;

Duan, Wenhui ;

Ihm, Jisoon .

APPLIED PHYSICS LETTERS, 2008, 93 (06)

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