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钇覆盖Si@Al12团簇的贮氢性能

黄海深 王小满 赵冬秋 伍良福 黄晓伟 李蕴才

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钇覆盖Si@Al12团簇的贮氢性能

黄海深, 王小满, 赵冬秋, 伍良福, 黄晓伟, 李蕴才

Hydrogen storage capacity of Y-coated Si@Al12 clusters

Huang Hai-Shen, Wang Xiao-Man, Zhao Dong-Qiu, Wu Liang-Fu, Huang Xiao-Wei, Li Yun-Cai
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  • 利用密度泛函理论系统地研究了YmSi@Al12 (m=13)团簇及其贮氢性质. 结果表明, 在所研究的尺度范围内, 钇原子未在Si@Al12团簇上团聚; 每个钇原子按18电子规则吸附氢分子, 其中Y3Si@Al12团簇可以吸附16个完整氢分子, 贮氢质量分数为5.0 %, 平均吸附能处于0.3240.527 eV之间, 较为理想的吸附能说明在室温条件下吸氢和脱氢是可行的.
    The adsorption property of hydrogen molecules on YmSi@Al12 (m=13) cluster is investigated using the density functional theory. The results show that yttrium atoms do not suffer from clustering on the Si@Al12 cluster. The 18-electron rule can be used to design these systems, and Si@Al12 cluster coated with three yttrium atoms can adsorb 16 H2 molecules with a gravimetric density of up to 5.0 wt%. The calculated adsorption energy of 0.324-0.527 eV/H2 molecule is suited for reversible hydrogen storage in near-ambient conditions.
    • 基金项目: 国家自然科学基金(批准号: 10904031)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10904031).
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    Lu Q L, Jalbout A F, Luo Q Q,Wan J G,Wang G H 2008 J. Chem. Phys. 128 224707

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    Akutsu M, Koyasu K, Atobe J, Hosoya N, Miyajima K, Mitsui M, Nakajima A 2006 J. Phys. Chem. A 110 12073

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    Kumar V, Bhattacharjee S, Kawazoe Y 2000 Phys. Rev. B 61 8541

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    Lu Q L, Wan J G 2010 J. Chem. Phys. 132 224308

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

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    Ye J Y, Liu Y L, Wang J L, He Y 2010 Acta Phys. Sin. 59 4178 (in Chinese) [叶佳宇, 刘亚丽, 王靖林, 何垚 2010 物理学报 59 4178]

    [19]

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

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    Yu D L, Chen Y H, Cao Y J, Zhang C R 2010 Acta Phys. Sin. 59 1991 (in Chinese) [于大龙, 陈玉红, 曹一杰, 张材荣 2010 物理学报 59 1991]

    [21]

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

    [22]

    Zhang H, Xiao MZ, Zhang G Y, Lu G X, Zhu S L 2011 Acta Phys. Sin. 60 026103 (in Chinese) [张辉, 肖明珠, 张国英, 路广霞, 朱圣龙 2011 物理学报 60 026103]

    [23]

    Delley B 2000 J. Chem. Phys. 113 7756

    [24]

    Grimme S 2006 J. Comput. Chem. 27 1787

    [25]

    Liang J J 2003 Appl. Phys. A 80 173

    [26]

    Kiran B, Kandalam A K, Jena P 2006 J. Chem. Phys. 124 224703

    [27]

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

    [28]

    Gao Y, Zeng X C 2007 J. Phys. Condens. Matter 19 386220

    [29]

    Frisch M J et al Gaussian 03 (Gaussian, Inc., Wallingford CT, 2004)

    [30]

    Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024

    [31]

    Kubas G J 2001 J. Organomet. Chem. 635 37

    [32]

    Yuan H K, Chen H, Kuang A L, Ahmed A S, Xiong Z H 2007 Phys. Rev. B 75 174412

    [33]

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

  • [1]

    Wong-Foy A G, Matzger A J, Yaghi O M 2006 J. Am. Chem. Soc. 128 3494

    [2]

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

    [3]

    Meng S, Kaxiras E, Zhang Z 2007 Nano Lett. 7 663

    [4]

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

    [5]

    Wang L, Zhao J J, Zhou Z, Zhang S B, Chen Z F 2009 J. Comput. Chem. 30 2509

    [6]

    Lu Q L, Luo Q Q, Jalbout A F, Wan J G, Wang G H 2009 Eur. Phys. J. D 51 219

    [7]

    Kochnev V K, Charkin O P, Klimenko N M 2009 Russ. J. Inorg. Chem. 54 1114

    [8]

    Lu Q L, Jalbout A F, Luo Q Q,Wan J G,Wang G H 2008 J. Chem. Phys. 128 224707

    [9]

    Goldberg A, Yarovsky I 2007 Phys. Rev. B 75 195403

    [10]

    Li S, Gong X 2006 Phys. Rev. B 74 045432

    [11]

    Akutsu M, Koyasu K, Atobe J, Hosoya N, Miyajima K, Mitsui M, Nakajima A 2006 J. Phys. Chem. A 110 12073

    [12]

    Chen G, Kawazoe Y 2007 J. Chem. Phys. 126 014703

    [13]

    Kumar V, Bhattacharjee S, Kawazoe Y 2000 Phys. Rev. B 61 8541

    [14]

    Lu Q L, Wan J G 2010 J. Chem. Phys. 132 224308

    [15]

    Li F, Zhao J J, Chen Z F 2010 Nanotechnology 21 134006

    [16]

    Zhang H, Qi K Z, Zhang G Y, Wu D, Zhu S L 2009 Acta Phys. Sin. 58 8077 (in Chinese) [张辉, 戚克振, 张国英, 吴迪, 朱圣龙 2009 物理学报 58 8077]

    [17]

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

    [18]

    Ye J Y, Liu Y L, Wang J L, He Y 2010 Acta Phys. Sin. 59 4178 (in Chinese) [叶佳宇, 刘亚丽, 王靖林, 何垚 2010 物理学报 59 4178]

    [19]

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

    [20]

    Yu D L, Chen Y H, Cao Y J, Zhang C R 2010 Acta Phys. Sin. 59 1991 (in Chinese) [于大龙, 陈玉红, 曹一杰, 张材荣 2010 物理学报 59 1991]

    [21]

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

    [22]

    Zhang H, Xiao MZ, Zhang G Y, Lu G X, Zhu S L 2011 Acta Phys. Sin. 60 026103 (in Chinese) [张辉, 肖明珠, 张国英, 路广霞, 朱圣龙 2011 物理学报 60 026103]

    [23]

    Delley B 2000 J. Chem. Phys. 113 7756

    [24]

    Grimme S 2006 J. Comput. Chem. 27 1787

    [25]

    Liang J J 2003 Appl. Phys. A 80 173

    [26]

    Kiran B, Kandalam A K, Jena P 2006 J. Chem. Phys. 124 224703

    [27]

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

    [28]

    Gao Y, Zeng X C 2007 J. Phys. Condens. Matter 19 386220

    [29]

    Frisch M J et al Gaussian 03 (Gaussian, Inc., Wallingford CT, 2004)

    [30]

    Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024

    [31]

    Kubas G J 2001 J. Organomet. Chem. 635 37

    [32]

    Yuan H K, Chen H, Kuang A L, Ahmed A S, Xiong Z H 2007 Phys. Rev. B 75 174412

    [33]

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

计量
  • 文章访问数:  6722
  • PDF下载量:  908
  • 被引次数: 0
出版历程
  • 收稿日期:  2011-04-28
  • 修回日期:  2012-04-05
  • 刊出日期:  2012-04-05

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