CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation |
Liu Xiu-Ying(刘秀英)a)b)†, Wang Chao-Yang(王朝阳)b), Tang Yong-Jian(唐永建)b), Sun Wei-Guo(孙卫国)c), and Wu Wei-Dong (吴卫东)b) |
a College of Science, Henan University of Technology, Zhengzhou 450001, China; b Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China; c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
|
|
Abstract This paper applies a density functional theory (DFT) and grand canonical Monte Carlo simulations (GCMC) to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes. Furthermore, the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions. The present results have shown that with both computational methods, the hydrogen storage capacity of BC3 nanotubes is superior to that of carbon nanotubes. The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference.
|
Received: 09 October 2008
Revised: 22 June 2009
Accepted manuscript online:
|
PACS:
|
84.60.-h
|
(Direct energy conversion and storage)
|
|
61.46.Fg
|
(Nanotubes)
|
|
68.43.Mn
|
(Adsorption kinetics ?)
|
|
85.35.Kt
|
(Nanotube devices)
|
|
Fund: Project supported by Henan
University of Technology Foundation (Grant No.~2009BS025) and China
Academy of Engineering Physics Foundation (Grant No.~2007B08008). |
Cite this article:
Liu Xiu-Ying(刘秀英), Wang Chao-Yang(王朝阳), Tang Yong-Jian(唐永建), Sun Wei-Guo(孙卫国), and Wu Wei-Dong (吴卫东) Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation 2010 Chin. Phys. B 19 036103
|
[1] |
Dillon A C and Heben M J 2001 Appl. Phys. A 72 133
|
[2] |
Ding R G, Lu G Q, Yan Z F and Wilson M A 2001 J. Nanosci.Nanotechnol. 1 7
|
[3] |
Meregalli V and Parrinello M 2001 Appl. Phys. A 72 143
|
[4] |
Hirscher M and Becher M 2003 J. Nanosci. Nanotechnol. 3 3
|
[5] |
Liu C and Cheng H M 2005 J. Phys. D 38 R231
|
[6] |
Chen D, Yu B H, Wang C L and Gao T 2007 Chin. Phys. 16 2056
|
[7] |
Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D, Zhang H Q, Liu M, YuanL and Xu J J 2009 Acta Phys. Sin. 58 1126 (in Chinese)
|
[8] |
Züttel A 2003 Mater. Today 9 24
|
[9] |
Orimo S, Züttel A, Schlapbach L, Majer G, Fukunaga T and Fujii H 2003 J. Appl. Crystallogr. 356 716
|
[10] |
Li J, Furuta T, Goto H, Ohashi T, Fujiwara Y and Yip S 2003 J.Chem. Phys. 119 2376
|
[11] |
Froudakis G E 2001 Nano. Lett. 1 531
|
[12] |
Arellano J S, Molina L M, Rubio A, López M J and Alonso J A 2002 J. Chem. Phys. 117 2281
|
[13] |
Cabria I, López M J and Alonso J A 2005 Europ. Phys. J. D 34 279
|
[14] |
Brown C M, Yildirim T, Newmann D A, Heben M J, Gennett T, Dillon AC, Alleman J L and Fischer J E 2000 Chem. Phys. Lett. 329 311
|
[15] |
Narehood D G, Pearce J V, Eklund P C, Sokol P E, Lechner R E, PieperJ, Copley J R D and Cook J C 2003 Phys. Rev. B 67 205409
|
[16] |
Iijima S 1991 Nature 354 56
|
[17] |
Miyamoto Y, Rubio A, Louie S G and Cohen M L 1994 Phys. Rev. B 50 18360
|
[18] |
Kim Y H, Chang K J and Louie S G 2001 Phys. Rev. B 63 205408
|
[19] |
Kim Y H, Sim H S and Chang K J 2001 Current Appl. Phys. 1 39
|
[20] |
Accelrys Inc. 2001 Material Studio CASTEP (San Diego: AccelrysInc.)
|
[21] |
Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
|
[22] |
Han S S and Lee H M 2004 Carbon 42 2169
|
[23] |
Giannozzi P, Car R and Scoles G 2003 J. Chem. Phys. 118 1003
|
[24] |
Lazic P, Crljen ?, Brako R and Gumhalter B 2005 Phys. Rev.B 72 245407
|
[25] |
van den Berg A W C, Bromley S T, Wojdel J C and Jansen J C 2005 Phys. Rev. B 72 155428
|
[26] |
Khantha M, Cordero N A, Molina L M, Alonso J A and Girifalco L A 2004 Phys. Rev. B 70125422
|
[27] |
Du A J and Smith S C 2005 Nanotechnol. 16 2118
|
[28] |
Rigamonti S and Proetto C R 2006 Phys. Rev. B 73 235319
|
[29] |
Williams K A and Eklund P C 2000 Chem. Phys. Lett. 320 352
|
[30] |
Cheng J R, Yuan X H, Zhao L, Huang D C, Zhao M, Dai L and Ding R2004 Carbon 42 2019
|
[31] |
Kang J W and Hwang H J 2004 J. Phys. : Condens. Matter 6 3901
|
[32] |
Darkrim F and Levesque D 1998 J. Chem. Phys. 19 4981
|
[33] |
Frenkel D and Smit B 2001 Understanding Molecular SimulationFrom Algorithms to Applications (Orlando: Academic)
|
[34] |
Ubbelohde A R 1960 Graphite and its Crystal Compounds (Oxford:Clarendon) p5
|
[35] |
Pierson H O 1993 Handbook of Carbon, Graphite, Diamond, andFullerenes: Properties, Processing and Applications (New Jersey:Noyes) p45
|
[36] |
Zhou Z, Zhao J J, Gao X P, Chen Z F, Yan J, Schleyer P R andMorinaga M 2005 Chem. Mater. 17 992
|
[37] |
Cabria I, López M J and Alonso J A 2008 J. Chem. Phys. 128 144704
|
[38] |
Henwood D and Carey J D 2007 Phys. Rev. B 75 245413
|
[39] |
Gogotsi Y, Dash R K, Yushin G, Yildirim T, Laudisio G and Fischer JE 2005 J. Am. Chem. Soc. 127 16006
|
[40] |
Jordá -Beneyto M, Suá rez-García F, Lozano-CastellóD, Cazorla-Amorós D and Linares-Solano A 2007 Carbon 45 293
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|