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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.
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Keywords:
- MgB6H62- cluster /
- density functional theory (DFT) /
- hydrogen storage capability /
- charge states
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[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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[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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