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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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锂离子电池正极材料的第一性原理研究进展
, PP. 1827-1833
Keywords: 锂离子电池,第一性原理,正极材料,密度泛函理论
Abstract:
锂离子电池的发展主要依赖于电极材料的突破，解决现有电极材料存在的问题和预测新型未知材料是提高锂离子电池性能的关键，而第一性原理计算的出现能够较好的满足这一需求。本文介绍了第一性原理计算在锂离子电池正极材料研究方面的原理和应用，并对该原理在正极材料的平均嵌锂电压计算，嵌/脱锂机理、结构稳定性研究及新材料预测等方面的应用进行了详细论述，并指出了这一理论计算工具在电池材料设计过程中的重要性和局限性。
| [1] | [6 ] Reimers J N.Journal of Power Sources,1995 ,54:16 —19
|
| [2] | [8 ] Benco L,Barras J L,Atanasov M,etal.Journal of Solid State Chemistry,1999 ,145:503 —510
|
| [3] | [9 ] Benedek R,Thackeray M M,Yang L H.Journal of Power Sources,1999 ,81/82:487 —490
|
| [4] | [12 ] Tang P,Holzwarth N A W.Physical Review B,2003 ,68:16510721 —165107210
|
| [5] | [15 ] Ceder G,Aydinol M K,Kohan A F.Computational Materials Science,1997 ,8:161 —169
|
| [6] | [20 ] Ohzuku T,Ueda A.Journal of the Electrochemical Society,1994 ,141:2972 —2978
|
| [7] | [21 ] Colbow K M,Dahn J R,Haering R R.Journal of Power Sources,1989 ,26:397 —402
|
| [8] | [23 ] Benco L,Barras J L,Atanasov M,etal.Solid State Ionics,1998 ,112:255 —259
|
| [9] | [24 ] Wolverton C,Zunger A.Journal of Power Sources,1999 ,81/82:680 —684
|
| [10] | [25 ] Wolverton C,Zunger A.Physical Review Letter,1998 ,81:606 —609
|
| [11] | [26 ] Amriou T,Khelifa B,Aourag H,etal.Materials Chemistry and Physics,2005 ,92:499 —504
|
| [12] | [27 ] Marianetti C A,Morgan D,Ceder G.Physical Review B,2001 ,63:224304 21 —224304215
|
| [13] | [30 ] DeDompablo MEAY,Marianetti C,vanderVen A,etal.Physical Review B,2001 ,63:144107 21 —14410729
|
| [14] | [31 ] Ceder G,Aydinol M K.Solid State Ionics,1998 ,109:151 —157
|
| [15] | [35 ] Xu X G,Li C,Li J X,etal.Journal of Physical Chemistry B,2003 ,107:11648 —11651
|
| [16] | [39 ] Huang Z F,Du F,Wang C Z,etal.Physical Review B,2007 ,75:054411 21 —05441127
|
| [17] | [41 ] VanderVen A,Marianetti C,Morgan D,etal.Solid State Ionics,2000 ,135:21 —32
|
| [18] | [44 ] Koyama Y,Makimura Y,Tanaka I,etal.Journal of the Electrochemical Society,2004 ,151 (9) :A1499 —A1506
|
| [19] | [46 ] Jeon Y A,Kim S K,Kim Y S,etal.Journal of Electroceramics,2006 ,17:667 —671
|
| [20] | [49 ] Miao S,Kocher M,Rez P,etal.Journal of Physical Chemistry A,2007 ,111:4242 —4247
|
| [21] | [50 ] LeBracq O,Pasturel A.Physical Review B,2004 ,69:245107-1 —245107-10
|
| [22] | [51 ] Shirakawa J,Nakayama M,Wakihara M,etal.Journalof Physical Chemistry B,2006 ,110:17743 —17750
|
| [23] | [53 ] Kokalj A,Dominko R,Mali G,etal.Chemistry of Materials,2007 ,19:3633 —3640
|
| [24] | [54 ] Kuritka I,Negri F,Brancolini G,etal.Journal of Physical Chemistry B,2006 ,110:19023 —19030
|
| [25] | [56 ] Koudriachova M V,deLeeuw S W,Harrison N M,etal.Chemical Physical Letters,2003 ,371:150 —156
|
| [26] | [1 ] Liao P Y,Duh J G,Lee J F,etal.Electrochimica Acta,2007 ,53:1850 —1857
|
| [27] | [2 ] Prabaharan S R S,Ramesh S,Michael M S,etal.Materials Chemistry and Physics,2004 ,87:318 —326
|
| [28] | [3 ] Huggins R A.Solid State Ionics,2002 ,152/153:61 —68
|
| [29] | [4 ] Huggins R A.Solid State Ionics,1998 ,113/115:57 —67
|
| [30] | [5 ] Zhang T,Fu L J,Gao J,etal.Journal of Power Sources,2007 ,174:770 —773
|
| [31] | [7 ] Ceder G,Aydinol M K,Kohan A F.Computational Materials Science,1997 ,8:161 —169
|
| [32] | [10 ] DeDompablo MEAY,Ceder G.Journal of Power Sources,2003 ,119/121:654 —657
|
| [33] | [11 ] Benedek R,Thackeray M M,Yang L H.Physical Reviews B,1999 ,60 (9) :6335 —6342
|
| [34] | [13 ] Shi S Q,Wang D S,Meng S,etal.Physical Review B,2003 ,67:115130 21 —11513026
|
| [35] | [14 ] Sigala C,Guyomard D,Verbaere A,etal.Solid State Ionics,1995 ,81:167 —170
|
| [36] | [16 ] Aydinol M K,Kohan A F,Ceder G,etal.Physical Review B 1997 ,56:1354 —1365
|
| [37] | [17 ] Aydinol M K,Ceder G.Journal of the Electrochemical Society,1997 ,144:3832 —3835
|
| [38] | [18 ] Reimers J N,Fuller E W.Journal of the Electrochemical Society,1993 ,140:3396 —3400
|
| [39] | [19 ] Koetschau I,Richard M N,Dahn J R,etal.Journal of the Electrochemical Society,1995 ,142:2096 —2910
|
| [40] | [22 ] Koksbang R,Baker J,Sa êdi M Y,etal.Solid State Ionics,1996 ,83:151 —157
|
| [41] | [28 ] Jeon Y A,Kim Y S,Kim S K,etal.Solid State Ionics,2006 ,177:2661 —2665
|
| [42] | [29 ] Kang K,Ceder G.Physical Reviews B,2006 ,74:094105 21 —09410527
|
| [43] | [32 ] Wang L,Maxisch T,Ceder G.Chemistry of Materials,2007 ,19:543 —552
|
| [44] | [33 ] Ceder G,vanderVen A.Electrochimica Acta,1999 ,45:131 —150
|
| [45] | [34 ] Wolverton C,Zunger A.Physical Review B,1998 ,57 ( 4) :2241 —2252
|
| [46] | [36 ] Mishra S K,Ceder G.Physical Review B,1999 ,59 ( 9 ) :6120 —6130
|
| [47] | [37 ] Velikokhatnyi O I,Chang C C,Kumta P N.Journal of The Electrochemical Society,2003 ,150 (9) :A1262 —A1266
|
| [48] | [38 ] Prasa d R,Benedek R,Thackeray M M.Physical Review B,2005 ,71:134111 21 —134111211
|
| [49] | [40 ] DeDompablo MEAY,Ceder G.Journal of Power Sources,2003 ,119/121:654 —657
|
| [50] | [42 ] Liu Y,Fujiwara T,Yukawa H,etal.Electrochimica Acta,2001 ,46:1151 —1159
|
| [51] | [43 ] Shi S Q,Ouyang C,Wang D S,etal.Solid State Communications,2003 ,126:531 —534
|
| [52] | [45 ] Bréger J,Meng Y S,HinumaY,etal.Chemistry of Materials,2006 ,18:4768 —4781
|
| [53] | [47 ] Koyama Y,Yabuuchi N,Tanaka I,etal.Journal of the Electrochemical Society,2004 ,151 (10) :A1545 —A1551
|
| [54] | [48 ] Arroyode Dompablo M E,Armand M,Tarascon J M,etal.Electrochemistry Communications,2006,8:1292 —1298
|
| [55] | [52 ] Wu S Q,Zhang J H,Zhu Z Z,etal.Current Applied Physics,2007 ,7:611 —616
|
| [56] | [55 ] Benedek R,Thackeray M M,Yang L H,etal.Journal of Power Sources,1999 ,81/82:487 —490
|
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