Recent progress of computational investigation on anode materials in Li ion batteries

Abstract

Computations have been widely used to explore new Li ion battery materials because of its remarkable advantages. In this review, we summarize the recent progress on computational investigation on anode materials in Li ion batteries. By introducing the computational studies on Li storage capability in carbon nanotubes, graphene, alloys and oxides, we reveal that computations have successfully addressed many fundamental problems and are powerful tools to understand and design new anode materials for Li ion batteries.

Keywords

Li ion batteries / anode / carbon nanotubes / graphene / computation

References

[1] M. K.Aydinol, A. F.Kohan, G.Ceder, K.Cho, and J.Joannopoulos, Phys. Rev. B, 1997, 56(3): 1354

[2] K.Kang and G.Ceder, Phys. Rev. B, 2006, 74(9): 094105

[3] S. Q.Shi, L. J.Liu, C. Y.Ouyang, D. S.Wang, Z. X.Wang, L. Q.Chen, and X. J.Huang, Phys. Rev. B, 2003, 68(19): 195108

[4] C. Y.Ouyang, S. Q.Shi, Z. X.Wang, X. J.Huang, and L. Q.Chen, Phys. Rev. B, 2004, 69(10): 104303

[5] S. Q.Shi, C. Y.Ouyang, Z. H.Xiong, L. J.Liu, Z. X.Wang, H.Li, D. S.Wang, L. Q.Chen, and X. J.Huang, Phys. Rev. B, 2005, 71(14): 144404

[6] J.Reed and G.Ceder, Chem. Rev., 2004, 104(10): 4513

[7] Y.Mengand M.Dompablo, Energy & Environ. Sci., 2009, 2: 589

[8] Z.Zhou, T. Y.Yan, and X. P.Gao, Acta Phys.–Chim. Sin., 2006, 22: 1168

[9] S.Iijima, Nature, 1991, 354(6348): 56

[10] J. E.Fischer, Chem. Innovation, 2000, 30: 21

[11] B.Gao, C.Bower, J. D.Lorentzen, L.Fleming, A.Kleinhammes, X. P.Tang, L. E.McNeil, Y.Wu, and O.Zhou, Chem. Phys. Lett., 2000, 327(1-2): 69

[12] J.Zhao, A.Buldum, J.Han, and J. P.Lu, Phys. Rev. Lett., 2000, 85(8): 1706

[13] B.Song, J.Yang, J.Zhao, and H.Fang, Energy & Environ. Sci., 2011, 4: 1379

[14] W.Koh, J.Choi, K.Donaher, S.Lee, and S.Jang, ACS Appl. Mater. Interfaces, 2011,

[15] T.Kar, J.Pattanayak, and S.Scheiner, J. Phys. Chem. A, 2001, 105(45): 10397

[16] H.Shimoda, B.Gao, X. P.Tang, A.Kleinhammes, L.Fleming, Y.Wu, and O.Zhou, Phys. Rev. Lett., 2001, 88(1): 015502

[17] V.Meunier, J.Kephart, C.Roland, and J.Bernholc, Phys. Rev. Lett., 2002, 88(7): 075506

[18] C.Garau, A.Frontera, D.Quiñonero, A.Costa, P.Ballester, and P. M.Deyà, Chem. Phys. Lett., 2003, 374(5-6): 548

[19] C.Garau, A.Frontera, D.Quiñonero, A.Costa, P.Ballester, and P. M.Deyà, Chem. Phys., 2004, 297(1-3): 85

[20] Z.Zhou, X. P.Gao, J.Yan, D. Y.Song, and M.Morinaga, J. Phys. Chem. B, 2004, 108(26): 9023

[21] Z.Zhou, X.Gao, J.Yan, D.Song, and M.Morinaga, Carbon, 2004, 42(12-13): 2677

[22] Z.Zhou, J.Zhao, X.Gao, Z.Chen, J.Yan, P. v. R.Schleyer, and M.Morinaga, Chem. Mater., 2005, 17(5): 992

[23] J.Zhao, B.Wen, Z.Zhou, Z.Chen, and P. v. R.Schleyer, Chem. Phys. Lett., 2005, 415(4-6): 323

[24] I.Mukhopadhyay, N.Hoshino, S.Kawasaki, F.Okino, W. K.Hsu, and H.Touhara, J. Electrochem. Soc., 2002, 149(1): A39

[25] Y. F.Li, Z.Zhou, and L. B.Wang, J. Chem. Phys., 2008, 129(10): 104703

[26] K. S.Novoselov, A. K.Geim, S. V.Morozov, D.Jiang, Y.Zhang, S. V.Dubonos, I. V.Grigorieva, and A. A.Firsov, Science, 2004, 306(5696): 666

[27] G. X.Wang, X. P.Shen, J.Yao, and J. Park, Carbon, 2009, 47(8): 2049

[28] D. Y.Pan, S.Wang, B.Zhao, M. H.Wu, H. J.Zhang, Y.Wang, and Z.Jiao, Chem. Mater., 2009, 21(14): 3136

[29] E.Yoo, J.Kim, E.Hosono, H. S.Zhou, T.Kudo, and I.Honma, Nano Lett., 2008, 8(8): 2277

[30] T.Bhardwaj, A.Antic, B.Pavan, V.Barone, and B. D.Fahlman, J. Am. Chem. Soc., 2010, 132(36): 12556

[31] E.Pollak, B.Geng, K. J.Jeon, I. T.Lucas, T. J.Richardson, F.Wang, and R.Kostecki, Nano Lett., 2010, 10(9): 3386

[32] M.Khantha, N. A.Cordero, L. M.Molina, J. A.Alonso, and L. A.Girifalco, Phys. Rev. B, 2004, 70(12): 125422

[33] X. L.Wang, Z.Zeng, H.Ahn, and G. X.Wang, Appl. Phys. Lett., 2009, 95(18): 183103

[34] C. K.Yang, Appl. Phys. Lett., 2009, 94(16): 163115

[35] C.Uthaisar and V.Barone, Nano Lett., 2010, 10(8): 2838

[36] A. L. M.Reddy, A.Srivastava, S. R.Gowda, H.Gullapalli, M.Dubey, and P. M.Ajayan, ACS Nano, 2010, 4: 6337

[37] L. W.Su, Z.Zhou, and M. M.Ren, Chem. Commun., 2010, 46(15): 2590

[38] W. J.Zhang, J. Power Sources, 2011, 196(1): 13

[39] I. A.Courtney, J. S.Tse, O.Mao, J.Hafner, and J. R.Dahn, Phys. Rev. B, 1998, 58(23): 15583

[40] S.Matsuno, M.Noji, T.Kashiwagi, M.Nakayama, and M.Wakihara, J. Phys. Chem. C, 2007, 111(20): 7548

[41] V. B.Shenoy, P.Johari, and Y.Qi, J. Power Sources, 2010, 195(19): 6825

[42] S. Q.Wu, N. L.Cai, Z. Z.Zhu, and Y.Yang, Electrochim. Acta, 2008, 53(27): 7915

[43] S.Ohara, J.Suzuki, K.Sekine, and T.Takamura, J. Power Sources, 2003, 119-121: 591

[44] H.Ma, F.Cheng, J. Y.Chen, J. Z.Zhao, C. S.Li, Z. L.Tao, and J.Liang, Adv. Mater., 2007, 19(22): 4067

[45] C. K.Chan, H.Peng, G.Liu, K.McIlwrath, X. F.Zhang, R. A.Huggins, and Y.Cui, Nat. Nanotechnol., 2008, 3(1): 31

[46] T. L.Chan and J. R.Chelikowsky, Nano Lett., 2010, 10(3): 821

[47] Q.Zhang, W.Zhang, W.Wan, Y.Cui, and E.Wang, Nano Lett., 2010, 10(9): 3243

[48] E.Bekaert, F.Robert, P. E.Lippens, and M.Menetrier, J. Phys. Chem. C, 2010, 114(14): 6749

[49] T. P.Kumar, R.Ramesh, Y. Y.Lin, and G. T. K.Fey, Electrochem. Commun., 2004, 6: 520

[50] M. F.Ng, J. W.Zheng, and P.Wu, J. Phys. Chem. C, 2010, 114(18): 8542

[51] J. W.Zheng, S. M. L.Nai, M. F.Ng, P.Wu, J.Wei, and M.Gupta, J. Phys. Chem. C, 2009, 113(31): 14015

[52] G.Ceder, Y. M.Chiang, D. R.Sadoway, M. K.Aydinol, Y. I.Jang, and B.Huang, Nature, 1998, 392(6677): 694

[53] K.Nakahara, R.Nakajima, T.Matsushima, and H.Majima, J. Power Sources, 2003, 117(1-2): 131

[54] G. X.Wang, D. H.Bradhurst, S. X.Dou, and H. K.Liu, J. Power Sources, 1999, 83(1-2): 156

[55] K. N.Jung, S. I.Pyun, and S. W.Kim, J. Power Sources, 2003, 119-121: 637

[56] C. Y.Ouyang, Z. Y.Zhong, and M. S.Lei, Electrochem. Commun., 2007, 9(5): 1107

[57] Z.Zhong, C.Ouyang, S.Shi, and M.Lei, ChemPhysChem, 2008, 9(14): 2104

[58] X.Chen and S. S.Mao, Chem. Rev., 2007, 107(7): 2891

[59] A. R.Armstrong, G.Armstrong, J.Canales, R.García, and P. G.Bruce, Adv. Mater., 2005, 17: 862

[60] M.Wagemaker, A. P. M.Kentgens, and F. M.Mulder, Nature, 2002, 418(6896): 397

[61] H.Zhang, G. R.Li, L. P.An, T. Y.Yan, X. P.Gao, and H. Y.Zhu, J. Phys. Chem. C, 2007, 111(16): 6143

[62] L.Kavan, M.Kalbáč, M.Zukalová, I.Exnar, V.Lorenzen, R.Nesper, and M.Graetzel, Chem. Mater., 2004, 16: 477

[63] Y. S.Hu, L.Kienle, Y. G.Guo, and J.Maier, Adv. Mater., 2006, 18(11): 1421

[64] G.Armstrong, A.Armstrong, P. G.Bruce, P.Reale, and B.Scrosati, Adv. Mater., 2006, 18(19): 2597

[65] M. V.Koudriachova, N. M.Harrison, and S. W.de Leeuw, Phys. Rev. Lett., 2001, 86(7): 1275

[66] M. V.Koudriachova, S. W.de Leeuw, and N. M.Harrison, Chem. Phys. Lett., 2003, 371(1-2): 150

[67] M. V.Koudriachova, Chem. Phys. Lett., 2008, 458(1-3): 108

[68] F.Tielens, M.Calatayud, A.Beltrán, C.Minot, and J.Andrés, J. Electroanal. Chem., 2005, 581(2): 216

[69] M. V.Koudriachova, N. M.Harrison, and S. W.de Leeuw, Solid State Ion., 2003, 157(1-4): 35

[70] M. V.Koudriachova, N. M.Harrison, and S. W.de Leeuw, Solid State Ion., 2004, 175(1-4): 829

[71] P.Poizot, S.Laruelle, S.Grugeon, L.Dupont, and J.-M.Tarascon, Nature, 2000, 407(6803): 496

[72] M.Armand and J. M.Tarascon, Nature, 2008, 451(7179): 652

[73] X. P.Gao, J. L.Bao, G. L.Pan, H. Y.Zhu, P. X.Huang, F.Wu, and D. Y.Song, J. Phys. Chem. B, 2004, 108(18): 5547

[74] S. M.Yuan, J. X.Li, L. T.Yang, L. W.Su, L.Liu, and Z.Zhou, ACS Appl. Mater. Interfaces, 2011, 3(3): 705

[75] L.Liu, Y.Li, S. M.Yuan, M.Ge, M. M.Ren, C. S.Sun, and Z.Zhou, J. Phys. Chem. C, 2010, 114(1): 251

[76] K. R.Kganyago and P. E.Ngoepe, Phys. Rev. B, 2003, 68(20): 205111

[77] G.Henkelman, B. P.Uberuaga, and H.Jonsson, J. Chem. Phys., 2000, 113(22): 9901

[78] K.Toyoura, Y.Koyama, A.Kuwabara, and I.Tanaka, J. Phys. Chem. C, 2010, 114(5): 2375

[79] K.Toyoura, Y.Koyama, A.Kuwabara, F.Oba, and I.Tanaka, Phys. Rev. B, 2008, 78(21): 214303

[80] K.Persson, V. A.Sethuraman, L. J.Hardwick, Y.Hinuma, Y. S.Meng, A.van der Ven, V.Srinivasan, R.Kostecki, and G.Ceder, J. Phys. Chem. Lett., 2010, 1(8): 1176

[81] K.Leung and J. L.Budzien, Phys. Chem. Chem. Phys., 2010, 12(25): 6583

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