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The structures and the hydrogen storage capacities of the B6 clusters and the lithium decorated B6 clusters are investigated by using the density functional theory. The results show that the hydrogen is adsorbed in the atomic form by chemical bonds in the three possible structures of the B6 cluster. The lithium atoms do not cluster on the surface of decorated B6 cluster. Every lithium atom, as hydrogen molecules are adsorbed on the surface of lithium atoms decorated B6 clusters, can adsorb several intact hydrogen molecules. Of the lithium decorated B6 clusters the B6 cage cluster which is decorated by two lithium atoms can most adsorb the intact hydrogen molecules. The calculated gravimetric density and the average adsorption energy of hydrogen molecule are 20.38% and 1.683 kcal/mol, respectively, which are suitable for reversible hydrogen storage under the ambient condition of the normal temperature and pressure.
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Keywords:
- LimB6 (m=1-2) clusters /
- density functional theory /
- adsorption energy /
- hydrogen storage capability
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[15] Liu Z F, Lei X L, Liu L R, Liu H Y, Zhu H J 2011 Chin. Phys. B 20 023101
[16] Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Sichuan University (Natural Science Edition) 48 99
[17] Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Atomic and Molecular Physics 28 466 (in Chinese) [阮文, 谢安东, 余晓光, 伍冬兰 2011 原子分子 28 466]
[18] Ruan W, Xie A D, Yu X G, Wu D L 2011 Chin. Phys. B 20 043104
[19] Ruan W, Xie A D, Yu X G, Wu D L 2012 Acta Phys. Sin. 61 043102 (in Chinese) [阮文, 谢安东, 余晓光, 伍冬兰 2012 61 043102]
[20] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[21] Becke A D 1993 J. Chem. Phys. 98 5648
[22] Prakash M, Elango M, Subramanian V 2011 Int. J. Hydrogen Energy 36 3922
[23] 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, 赵冬秋, 伍良福, 黄晓伟, 李蕴才 2012 61 073101]
[24] Kubas G J 2001 J. Organomet. Chem. 635 37
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[1] Meng S, Kaxiras E, Zhang Z Y 2007 Nano. Lett. 7 663
[2] Zhou J J, Chen Y G, Wu C L, Zheng X, Fang Y C, Gao T 2009 Acta Phys. Sin. 58 4853 (in Chinese) [周晶晶, 陈云贵, 吴朝玲, 郑欣, 房玉超, 高涛 2009 58 4853]
[3] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D 2010 Chin. Phys. B 19 036103
[4] Kajiura H, Tsutsui S, Kadono K, Kakuta M, Ata M, Murakami Y 2003 Appl. Phys. Lett. 82 1105
[5] Zhao Y F, Kim Y H, Dillon A C, Heben M J, Zhang S B 2005 Phys. Rev. Lett. 94 155504
[6] Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501
[7] Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. Soc. 127 14582
[8] Ma L J, Wang J F, Jia J F, Wu H S 2012 Acta Phys. Chim. Sin. 28 1854
[9] Zhang J, Bai C G, Pan F S, Luo X D 2008 Ordnance Material Science and Engineering 31 90 (in Chinese) [张静, 白晨光, 潘复生, 罗晓东 2008 兵器材料科学与工程 31 90]
[10] Li Q S, Gong L F 2004 J. Phys. Chem. A 108 4322
[11] Zhao Y Y, Zhang M, Xu S, Sun C C 2006 Chem. Phys. Lett. 432 566
[12] Liu L R, Lei X L, Chen H, Zhu H J 2009 Acta Phys. Sin. 58 5355 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 58 5355]
[13] Liu L R, Lei X L, Chen H, Zhu H J 2009 Journal of Atomic and Molecular Physics 26 474 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 原子与分子 26 474]
[14] Yang M, Wang L D, Chen G D, An B, Wang Y J, Liu G Q 2009 Acta Phys. Sin. 58 7151 (in Chinese) [杨敏, 王六定, 陈国栋, 安博, 王益军, 刘光清 2009 58 7151]
[15] Liu Z F, Lei X L, Liu L R, Liu H Y, Zhu H J 2011 Chin. Phys. B 20 023101
[16] Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Sichuan University (Natural Science Edition) 48 99
[17] Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Atomic and Molecular Physics 28 466 (in Chinese) [阮文, 谢安东, 余晓光, 伍冬兰 2011 原子分子 28 466]
[18] Ruan W, Xie A D, Yu X G, Wu D L 2011 Chin. Phys. B 20 043104
[19] Ruan W, Xie A D, Yu X G, Wu D L 2012 Acta Phys. Sin. 61 043102 (in Chinese) [阮文, 谢安东, 余晓光, 伍冬兰 2012 61 043102]
[20] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[21] Becke A D 1993 J. Chem. Phys. 98 5648
[22] Prakash M, Elango M, Subramanian V 2011 Int. J. Hydrogen Energy 36 3922
[23] 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, 赵冬秋, 伍良福, 黄晓伟, 李蕴才 2012 61 073101]
[24] Kubas G J 2001 J. Organomet. Chem. 635 37
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