Abstract
Ti decorated BC_4N nanotube has been studied using first-principles density functional approach, to explore the storage of molecular hydrogen. It combines the advantages of carbon nanotube, together with the thermal stability of BN nanotube. The local structural unit of BN3 and NB3 linked with B-N bonds are responsible for the extra stability of BC_4N nanotube as compared with CNT. While the host carbon nanotube is metallic, the substitutional doping of B and N with a large enough concentration (33%) turns it to semiconducting. Endohedral decoration, although energetically favourable, encounters a rather high barrier height of ∼4 eV, as obtained from our nudge elastic band calculation of the minimum energy path. Exohedral Ti@BC4N can bind up to four H2 molecules. For full Ti coverage, the system can absorb up to 5·6 wt% of hydrogen. Ab initio molecular dynamics simulation reveals that at 500 K hydrogen gets released in molecular form. We believe that this novel composite nanotube, functionalized by Ti atoms from outside, serves as a promising system for hydrogen storage.
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References
Barman S, Sen P and Das G P 2008 J. Phys. Chem. C112 9963
Bhattacharya S, Majumder C and Das G P 2008 J. Phys. Chem. C (Letter) 112 17487
Bhattacharya S, Majumder C and Das G P, to be published
Blasé X, Rubio A, Louie S G and Cohen M L 1994 Europhys. Lett. 28 335
Blöchl P E 1994 Phys. Rev. B50 17953
Boukhvalov D W, Katsnelson M I and Lichtenstein A I 2008 PRB 77 35427
Chopra N G, Luyken R J, Cherry K, Crespi V H, Cohen M L, Louie S G and Zettl A 1995 Science 69 966
Darkrim F L, Malbrunot P and Tartaglia G P 2002 Int. J. Hyd. Energy 27 193
David E 2005 J. Mater. Process Technol. 162–163 169
DOE report on basic research needs for hydrogen storage, http://www.sc.doe.gov/bes/hydrogen.pdf
Dillon A C and Heben M J 2001 Appl. Phys. A72 133
Dillon A C, Jones K M, Bekkedahl T A, Kiang C H, Bethune D S and Heben M J 1997 Nature (London) 386 377
Hirscher M and Panella B 2007 Scr. Mater. 56 809
Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
Hu Y H and Ruckenstein E 2006 Ang. Chemie. 45 2011
Jacoby M 2005 Chem. Eng. News 83 42
Kajiura H, Tsutsui S, Kadono K, Kakuta M, Ata M and Murakami Y 2003 Appl. Phys. Lett. 82 1105
Kohn W and Sham L 1965 Phys. Rev. 140 A1133
Kresse G and Hafner J 1994 Phys. Rev. B49 14251
Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
Logar N Z and Kaucic V 2006 Acta Chim. Slog. 53 117
Ma R, Bando Y, Zhu H, Sato T, Xu C and Wu D 2002 J. Am. Chem. Soc. 124 7672
Meregalli V and Parrinello M 2001 Appl. Phys. A72 143
Monkhorst H J and Pack J D 1976 Phys. Rev. B13 5188
Narita I and Oku T 2002 Diamond Relat. Mater. 11 945
Nose S A 1984 J. Chem. Phys. 81 511
Oku T and Narita I 2002 Physica B323 216
Oku T, Naritab I, Nishiwakic A and Koid N 2004a Defect Diffusion Forum 226–228 113
Oku T, Kuno M and Narita I 2004b J. Phys. Chem. Solids 65 549
Orimo S, Nakamori Y, Eliseo J R, Züttel A and Jensen C M 2007 Chem. Rev. 107 4111
Perdew J P and Wang Y 1992 Phys. Rev. B45 13244
Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Sing D J and Fiolhais C 1992 Phys. Rev. B46 6671
Press W H, Flannery B P, Tenkolsky S A and Vetterling W T 1986 Numerical recipes (New York: Cambridge University Press) Vol. 1
Pulay P 1980 Chem. Phys. Lett. 73 393
Raidongia K, Jagadeesan D, Kayaly M, Waghmare U V, Pati S K, Eswaranmoorty M and Rao C N R 2008 J. Mater. Chem. 18 83
Rowsell J L C and Yaghi O M 2005 Angew. Chem. Int. Ed. 44 4670
Sakintuna B, Darkrim F L and Hirscher M 2007 Int. J. Hyd. Energy 32 1121
Schlappbach L and Züttel A 2001 Nature 414 353
Sen R, Satishkumar B C, Govindaraj A, Harikumar K R, Raina G, Zhang J, Cheetham A K and Rao C N R 1998 Chem. Phys. Lett. 287 671
Shevlina S A and Guo Z X 2006 Appl. Phys. Lett. 89 153104
Shiraishi M, Takenobu T and Ata M 2003 Chem. Phys. Lett. 367 633
Sluiter M H F and Kawazoe Y 2003 PRB 68 85410
Struzhkin V V, Militzer B, Mao W L, Mao H K and Hemley R J 2007 Chem. Rev. 107 4133
Sun Q, Wang Q and Jena P 2005 Nano Letts 5 1273
Tibbetts G G, Meisner C P and Olk C H 2001 Carbon 39 2291
Weng-Sieh Z, Cherrey K, Chopra N G, Blasé X, Miyamoto Y, Rubio A, Cohen M L, Louie S G, Zettl A and Gronsky R 1995 Phys. Rev. B51 11229
Williamson A J, Reboredo F A and Galli G 2004 Appl. Phys. Lett. 85 2917
Wolverton C, Siegel D J, Akbarzadeh A R and Ozolin V 2008 J. Phys.: Condens. Matter 20 064228
Yagi Y, Briere T M, Sluiter M H F, Kumar V, Farajian A A and Kawazoe Y 2004 Phys. Rev. B69 075414
Yildirim T and Ciraci S 2005 Phys. Rev. Lett. 94 175501
Züttel A 2003 Mater. Today 6 24
Züttel A 2004 Naturwissenschaften 91 157
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Bhattacharya, S., Majumder, C. & Das, G.P. 3d Transition metal decorated B-C-N composite nanostructures for efficient hydrogen storage: A first-principles study. Bull Mater Sci 32, 353–360 (2009). https://doi.org/10.1007/s12034-009-0050-8
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DOI: https://doi.org/10.1007/s12034-009-0050-8