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Hydrogen storage of Mg-decorated closo-hexaborate B6H62-

Lu Qi-Liang Huang Shou-Guo Li Yi-De

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Hydrogen storage of Mg-decorated closo-hexaborate B6H62-

Lu Qi-Liang, Huang Shou-Guo, Li Yi-De
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  • Hydrogen storage capacity of Mg-decorated closo-hexaborate B6H62- has been studied using density functional theory. The binding strength of Mg atom is sufficiently large to ensure the stability of MgB6H62-. Each Mg atom can adsorb six H2 molecules. Moreover, the larger dipole moment combined with enhanced electrostatic field around the Mg atom originates from the charge transfer from B6H62- to Mg, accounting for the higher adsorption capacity of MgB6H62- than that of MgB6H6. Hydrogen storage capacity of MgB6H62- can be up to 11.1 wt% with an average binding energy between 0.23 eV and 0.34 eV. The electrostatic field around the Mg atom can be enhanced by controlling the charge state of the metal-organic complex, thereby significantly improving the hydrogen adsorption capacity.
    • Funds: Project supported by the Natural Science Foundation of Anhui Province, China (Grant No. 090414186), the Key Research Project of Natural Science Foundation of Anhui Provincial Universities, China (Grant No. KJ2010A029), and the 211 Project of Anhui University.
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    Struzhkin V V, Militzer B, Mao W L, Mao H K, Hemley R J 2007 Chem. Rev. 107 4133

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    van den Berg A W C, Areán C O 2008 Chem. Commun. 6 668

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    Weber J, Antonietti M, Thomas A 2008 Macromolecules 41 2880

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    Rosi N L, Eckert J, Eddaoudi M, Vodak D T, Kim J, O’Keeffe M, Yaghi O M 2003 Science 300 1127

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    Fichtner M 2005 Adv. Eng. Mater. 7 443

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    Andrievski R A 2007 Phys. Usp. 50 691

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    Bhihia M, Lakhala M, Labrimb H, Benyoussef A, El Kenza A, Mounkachic O, Hlil E K 2012 Chin. Phys. B 21 097501

    [11]

    Ruan W, Xie A D, Yu X G, Wu D L 2011 Chin. Phys. B 20 116801

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    Han S S, Goddard W A 2007 J. Am. Chem. Soc. 129 8422

    [13]

    Zhao Y F, Kim Y H, Dillon A C, Heben M J, Zhang S B 2005 Phys. Rev Lett. 94 155504

    [14]

    Sun Q, Wang Q, Jena P 2005 Nano Lett. 5 1273

    [15]

    Li H, Ihm J, Cohen M L, Louie S G 2010 Nano Lett. 10 793

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    Sun Q, Jena P, Wang Q, Marquez M 2006 J. Am. Chem. Soc. 128 9741

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    Yoon M, Yang S Y, Hicke C, Wang E G, Geohegan D, Zhang Z Y 2008 Phys. Rev. Lett. 100 206806

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    Zhao Y F, Lusk M T, Dillon A C, Heben M J, Zhang S B 2008 Nano Lett. 8 157

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    Chandrakumar K R S, Ghosh S 2008 Nano Lett. 8 13

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    Lan J H, Cao D P, Wang W C 2009 ACS Nano 3 3294

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    Li M, Li Y, Zhou Z, Shen P, Chen Z 2009 Nano Lett. 9 1944

    [22]

    Li J L, Hu Z S, Yang G W 2012 Chem. Phys. 392 16

    [23]

    Gopalsamy K, Prakash M, Kumar R M, Subramanian V 2012 Int. J. Hydrogen Energy 37 9730

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    Wu G, Wang J, Zhang X, Zhu L 2009 J. Phys. Chem. C 113 7052

    [25]

    Zhang Y, Zheng X, Zhang S, Huang S, Wang P, Tian H 2012 Int. J. Hydrogen Energy 7 12411

    [26]

    Huang H S, Wang X M, Zhao D Q, Wu L F, Huang X W, Li Y C 2012 Acta Phys. Sin. 61 073101 (in Chinese) [黄海深, 王小满, 赵东秋, 伍良福, 黄晓伟, 李蕴才 2012 物理学报 61 073101]

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    Ruan W, Luo W L, Yu X, Xie A D, Wu D L 2013 Acta Phys. Sin. 62 053103 (in Chinese) [阮文, 罗文浪, 余晓光, 谢安东, 伍冬兰 2013 物理学报 62 053103]

    [28]

    Zhao Y C, Dai Z H, Sui P F, Zhang X L 2013 Acta Phys. Sin. 62 137301 (in Chinese) [赵银昌, 戴振宏, 隋鹏飞, 张晓玲 2013 物理学报 62 137301]

    [29]

    Delley B 1990 J. Chem. Phys. 92 508

    [30]

    Perdew J P, Burke K, Ernzerhof M, 1996 Phys. Rev. Lett. 77 3865

    [31]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [32]

    Kalvoda S, Paulus B, Dolg M, Stoll H, Werner H J 2001 Phys. Chem. Chem. Phys. 3 514

    [33]

    Lide D R 2000 CRC Handbook of Chemistry and Physics (CRC Press: New York)

    [34]

    Kim Y H, Zhao Y F, Williamson, Heben M J, Zhang S B 2006 Phys. Rev. Lett. 96 016102

    [35]

    Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. Soc. 127 14582

    [36]

    Krasnov P O, Ding F, Singh A K, Yakobson B I 2007 J. Phys. Chem. C 111 17977

  • [1]

    Orimo S, Nakamori Y, Eliseo J R, Zttel A, Jensen C M 2007 Chem. Rev. 107 4111

    [2]

    Hamilton C W, Baker R T, Staubitz A, Manners I 2009 Chem. Soc. Rev. 38 279

    [3]

    Struzhkin V V, Militzer B, Mao W L, Mao H K, Hemley R J 2007 Chem. Rev. 107 4133

    [4]

    van den Berg A W C, Areán C O 2008 Chem. Commun. 6 668

    [5]

    Weber J, Antonietti M, Thomas A 2008 Macromolecules 41 2880

    [6]

    Rosi N L, Eckert J, Eddaoudi M, Vodak D T, Kim J, O’Keeffe M, Yaghi O M 2003 Science 300 1127

    [7]

    Rowsell J L C, Yaghi O M 2005 Angew. Chem. Int. Ed. 44 4670

    [8]

    Fichtner M 2005 Adv. Eng. Mater. 7 443

    [9]

    Andrievski R A 2007 Phys. Usp. 50 691

    [10]

    Bhihia M, Lakhala M, Labrimb H, Benyoussef A, El Kenza A, Mounkachic O, Hlil E K 2012 Chin. Phys. B 21 097501

    [11]

    Ruan W, Xie A D, Yu X G, Wu D L 2011 Chin. Phys. B 20 116801

    [12]

    Han S S, Goddard W A 2007 J. Am. Chem. Soc. 129 8422

    [13]

    Zhao Y F, Kim Y H, Dillon A C, Heben M J, Zhang S B 2005 Phys. Rev Lett. 94 155504

    [14]

    Sun Q, Wang Q, Jena P 2005 Nano Lett. 5 1273

    [15]

    Li H, Ihm J, Cohen M L, Louie S G 2010 Nano Lett. 10 793

    [16]

    Sun Q, Jena P, Wang Q, Marquez M 2006 J. Am. Chem. Soc. 128 9741

    [17]

    Yoon M, Yang S Y, Hicke C, Wang E G, Geohegan D, Zhang Z Y 2008 Phys. Rev. Lett. 100 206806

    [18]

    Zhao Y F, Lusk M T, Dillon A C, Heben M J, Zhang S B 2008 Nano Lett. 8 157

    [19]

    Chandrakumar K R S, Ghosh S 2008 Nano Lett. 8 13

    [20]

    Lan J H, Cao D P, Wang W C 2009 ACS Nano 3 3294

    [21]

    Li M, Li Y, Zhou Z, Shen P, Chen Z 2009 Nano Lett. 9 1944

    [22]

    Li J L, Hu Z S, Yang G W 2012 Chem. Phys. 392 16

    [23]

    Gopalsamy K, Prakash M, Kumar R M, Subramanian V 2012 Int. J. Hydrogen Energy 37 9730

    [24]

    Wu G, Wang J, Zhang X, Zhu L 2009 J. Phys. Chem. C 113 7052

    [25]

    Zhang Y, Zheng X, Zhang S, Huang S, Wang P, Tian H 2012 Int. J. Hydrogen Energy 7 12411

    [26]

    Huang H S, Wang X M, Zhao D Q, Wu L F, Huang X W, Li Y C 2012 Acta Phys. Sin. 61 073101 (in Chinese) [黄海深, 王小满, 赵东秋, 伍良福, 黄晓伟, 李蕴才 2012 物理学报 61 073101]

    [27]

    Ruan W, Luo W L, Yu X, Xie A D, Wu D L 2013 Acta Phys. Sin. 62 053103 (in Chinese) [阮文, 罗文浪, 余晓光, 谢安东, 伍冬兰 2013 物理学报 62 053103]

    [28]

    Zhao Y C, Dai Z H, Sui P F, Zhang X L 2013 Acta Phys. Sin. 62 137301 (in Chinese) [赵银昌, 戴振宏, 隋鹏飞, 张晓玲 2013 物理学报 62 137301]

    [29]

    Delley B 1990 J. Chem. Phys. 92 508

    [30]

    Perdew J P, Burke K, Ernzerhof M, 1996 Phys. Rev. Lett. 77 3865

    [31]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [32]

    Kalvoda S, Paulus B, Dolg M, Stoll H, Werner H J 2001 Phys. Chem. Chem. Phys. 3 514

    [33]

    Lide D R 2000 CRC Handbook of Chemistry and Physics (CRC Press: New York)

    [34]

    Kim Y H, Zhao Y F, Williamson, Heben M J, Zhang S B 2006 Phys. Rev. Lett. 96 016102

    [35]

    Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. Soc. 127 14582

    [36]

    Krasnov P O, Ding F, Singh A K, Yakobson B I 2007 J. Phys. Chem. C 111 17977

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Publishing process
  • Received Date:  18 June 2013
  • Accepted Date:  30 July 2013
  • Published Online:  05 November 2013

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