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表面效应对锂离子电池正极材料LiMn2O4性能的影响

胡国进 欧阳楚英

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表面效应对锂离子电池正极材料LiMn2O4性能的影响

胡国进, 欧阳楚英

Influence of surface effect to the performance of LiMn2O4 cathode material for lithium ion batteries

Ouyang Chu-Ying, Hu Guo-Jin
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  • 应用基于自旋极化和广义梯度近似(generalized gradient approximation,GGA)的密度泛函理论计算,研究了锂离子电池正极材料LiMn2O4 (001)表面原子和电子结构.发现表面和亚表面附近的原子在垂直于(001)面的方向上具有非常大的弛豫,这对LiMn2O4材料在锂离子电池中应用时发现的表面Mn的溶解现象有很大关联.由于表面效应,在LiMn2O4 (001) 表面只有三价Mn3+离子存在,而这些三价锰离子非常活跃,在该材料电极/电解液界面很容易发生歧化反应,从而加速了Mn的溶解.其他计算结果也和实验观察相符合.
    The surface geometrical and electronic structure of LiMn2O4 (001) are investigated via a density functional approach within the spin-dependent generalized gradient approximation (GGA). Large relaxations perpendicular to the (001) plane of surface and subsurface atoms are observed, which is partly responsible for the Mn dissolution problem of the material when used as cathode material for lithium ion batteries. Because of the surface effect, only Mn3+ ions are observed at the LiMn2O4 (001) surfaces, which is very active for the disproportionation reaction occurs at the electrode/electrolyte interface. The calculated results are also in good agreements with experimental observations.
    • 基金项目: 国家自然科学基金 (批准号: 10604023)和江西省教育厅科研项目(批准号: JGG10398)资助的课题.
    [1]

    Zhou Z, Yan T Y, Gao X P 2006 Acta Phys. Chim. Sin. 22 1168

    [2]

    Tarascon J M, McKinnon W R, Coowar F, Bowmer T N, Amatucci G, Guyomard D 1994 J. Electrochem. Soc. 141 1421

    [3]

    Goodenough J B 1994 Solid State Ionics 69 184

    [4]

    Yamada I, Abe T, Iriyama Y, Ogumi Z 2003 Electrochem. Comm. 5 502

    [5]

    Eriksson T, Gustafsson T, Thomas J 2002 Electrochem. Solid-State Lett. 5 A35

    [6]

    Eftekhari A 2004 Solid State Ionics 167 237

    [7]

    Kannan A M, Manthiram A 2002 Electrochem. Solid-State Lett. 5 A167

    [8]

    Thackeray M M, David W F, Bruce P G, Goodenough J B 1983 Mater. Res. Bull. 18 461

    [9]

    Gummow R J, Kock A, Thackeray M M 1994 Solid State Ionics 69 59

    [10]

    Choi W, Manthiram A 2006 J. Electrochem. Soc. 153 A1760

    [11]

    Gao Y, Reimers J N, Dahn J R 1996 Phys. Rev. B 54 3837

    [12]

    Mishra S K, Ceder G 1999 Phys. Rev. B 59 6120

    [13]

    Morgan D, Wang B, Ceder G, Walle A V 2003 Phys. Rev. B 67 134404

    [14]

    Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 Solid State Commun. 130 501

    [15]

    Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 Europhys. Lett. 67 28

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    Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 373 2796

    [17]

    Liu H Y, Hou Z F, Zhu Z Z, Huang M C, Yang Y 2003 Acta Phys. Sin. 52 1732 (in Chinese) [刘慧英、 侯柱锋、 朱梓忠、 黄美纯、 杨 勇 2003 物理学报 52 1732]

    [18]

    Jin S Z, Huang Z F, Ming X, Wang C Z, Meng X, Chen G 2007 Acta Phys. Sin. 56 6008 (in Chinese) [金胜哲、 黄祖飞、 明 星、 王春忠、 孟 醒、 陈 岗 2007 物理学报 56 6008]

    [19]

    Zhong Z Y, Nie Z Y, Du Y L, Ouyang C Y, Shi S Q, Lei M S 2009 Chin. Phys. B 18 2492

    [20]

    Hou X H, Hu S J, Li W S, Ru Q, Yu H W, Huang Z W 2008 Chin. Phys. B 17 3422

    [21]

    Free DFT simulation package DACAPO: https://wiki.fysik.dtu.dk/dacapo

    [22]

    Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C. 1992 Phys. Rev. B 46 6671

    [23]

    Vanderbilt D 1990 Phys. Rev. B 41 R7892

    [24]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

  • [1]

    Zhou Z, Yan T Y, Gao X P 2006 Acta Phys. Chim. Sin. 22 1168

    [2]

    Tarascon J M, McKinnon W R, Coowar F, Bowmer T N, Amatucci G, Guyomard D 1994 J. Electrochem. Soc. 141 1421

    [3]

    Goodenough J B 1994 Solid State Ionics 69 184

    [4]

    Yamada I, Abe T, Iriyama Y, Ogumi Z 2003 Electrochem. Comm. 5 502

    [5]

    Eriksson T, Gustafsson T, Thomas J 2002 Electrochem. Solid-State Lett. 5 A35

    [6]

    Eftekhari A 2004 Solid State Ionics 167 237

    [7]

    Kannan A M, Manthiram A 2002 Electrochem. Solid-State Lett. 5 A167

    [8]

    Thackeray M M, David W F, Bruce P G, Goodenough J B 1983 Mater. Res. Bull. 18 461

    [9]

    Gummow R J, Kock A, Thackeray M M 1994 Solid State Ionics 69 59

    [10]

    Choi W, Manthiram A 2006 J. Electrochem. Soc. 153 A1760

    [11]

    Gao Y, Reimers J N, Dahn J R 1996 Phys. Rev. B 54 3837

    [12]

    Mishra S K, Ceder G 1999 Phys. Rev. B 59 6120

    [13]

    Morgan D, Wang B, Ceder G, Walle A V 2003 Phys. Rev. B 67 134404

    [14]

    Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 Solid State Commun. 130 501

    [15]

    Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 Europhys. Lett. 67 28

    [16]

    Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 373 2796

    [17]

    Liu H Y, Hou Z F, Zhu Z Z, Huang M C, Yang Y 2003 Acta Phys. Sin. 52 1732 (in Chinese) [刘慧英、 侯柱锋、 朱梓忠、 黄美纯、 杨 勇 2003 物理学报 52 1732]

    [18]

    Jin S Z, Huang Z F, Ming X, Wang C Z, Meng X, Chen G 2007 Acta Phys. Sin. 56 6008 (in Chinese) [金胜哲、 黄祖飞、 明 星、 王春忠、 孟 醒、 陈 岗 2007 物理学报 56 6008]

    [19]

    Zhong Z Y, Nie Z Y, Du Y L, Ouyang C Y, Shi S Q, Lei M S 2009 Chin. Phys. B 18 2492

    [20]

    Hou X H, Hu S J, Li W S, Ru Q, Yu H W, Huang Z W 2008 Chin. Phys. B 17 3422

    [21]

    Free DFT simulation package DACAPO: https://wiki.fysik.dtu.dk/dacapo

    [22]

    Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C. 1992 Phys. Rev. B 46 6671

    [23]

    Vanderbilt D 1990 Phys. Rev. B 41 R7892

    [24]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

计量
  • 文章访问数:  7572
  • PDF下载量:  905
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-03-12
  • 修回日期:  2010-03-23
  • 刊出日期:  2010-04-05

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