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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.
[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 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 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
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[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 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 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
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