Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation

doi:10.1088/1674-1056/19/3/036103

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.

Keywords: BC₃ composite nanotube hydrogen storage density functional theory (DFT) grand canonical Monte Carlo method (GCMC)

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).

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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

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Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation

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Hydrogen storage in BC₃ composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation