综述了第一性原理在计算锂离子电池负极材料方面的基本方法和应用,以及第一性原理在计算材料学方面的优势；重点介绍了应用第一性原理计算所取得的成果和最新研究进展,主要包括负极材料的体系能量、质量比容量、平均嵌锂电位、嵌锂形成能、体积变化等物理性质以及由它们扩展出的各种电化学参量之间的对应关系,从微观角度上阐述了电极材料的电子结构与电化学性能之间的联系；同时,也指出了此研究领域的欠缺之处以及在今后需要改进的地方.
参考文献
| [1] | Tarascon J M;Armand M .Issues and challenges facing rechargeable lithium batteries[J].Nature,2001,414:359. |
| [2] | M.Stanley Whittingham .Lithium Batteries and Cathode Materials[J].Chemical Reviews,2004(10):4271-4301. |
| [3] | Hohenberg P C;Kohn W .Inhomogeneous electron gas[J].Physical Review B:Condensed Matter,1964,136:864. |
| [4] | Kohn W;Sham L J .Self-consistent equations including exchange and correlation effects[J].Physical Review A,1965,140:1133. |
| [5] | Wang Y;Perdew J P .Correlation hole of the spin-polarized electron gas,with exact small wave-vector and high-density scaling[J].Physical Review B:Condensed Matter,1991,44:13298. |
| [6] | Anisimov V I;Korotin M A et al.Spin bags,polarons and impurity potentials in La2-x Srx CuO4 from first principles[J].Physical Review,1992,68:345. |
| [7] | Kresse G.;Furthmuller J. .EFFICIENT ITERATIVE SCHEMES FOR AB INITIO TOTAL-ENERGY CALCULATIONS USING A PLANE-WAVE BASIS SET[J].Physical Review.B.Condensed Matter,1996(16):11169-11186. |
| [8] | Kresse G.;Joubert D. .From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review.B.Condensed Matter,1999(3):1758-1775. |
| [9] | 周震,言天英,高学平.储能材料的模拟与设计[J].物理化学学报,2006(09):1168-1174. |
| [10] | Clark SJ;Segall MD;Pickard CJ;Hasnip PJ;Probert MJ;Refson K;Payne MC .First principles methods using CASTEP[J].Zeitschrift fur Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials,2005(5/6):567-570. |
| [11] | 何希兵,其鲁,王银杰,王祥云.锂离子二次电池正极材料镍酸锂的量子化学研究[J].无机化学学报,2003(08):807-812. |
| [12] | 徐宇虹,尹鸽平,左朋建.锂离子电池正极材料的第一性原理[J].化学进展,2008(11):1827-1833. |
| [13] | 朱彦荣,伊廷锋,诸荣孙,何孝军,胡信国,舒杰.锂离子电池正极材料第一性原理计算研究进展[J].电池工业,2009(04):273-275. |
| [14] | 麻明友,何则强,熊利芝,肖卓炳,吴显明,黄可龙.量子化学原理在锂离子电池研究中的应用[J].吉首大学学报（自然科学版）,2006(03):97-105. |
| [15] | Winter M.;Spahr ME.;Novak P.;Besenhard JO. .Insertion electrode materials for rechargeable lithium batteries [Review][J].Advanced Materials,1998(10):725-763. |
| [16] | Holzwarth N A W;Louie S G et al.Lithium-intercalated graphite:Self-consistent electronic structure for stages one,two,and three[J].Physical Review B:Condensed Matter,1983,28(02):1013. |
| [17] | Ago H;Nagata K et al.Theoretical study of lithium-doped polycyclic aromatic hydrocarbons[J].Bulletin of the Chemical Society of Japan,1997,70(07):1717. |
| [18] | Zhao J.;Han J.;Lu JP.;Buldum A. .First-principles study of Li-intercalated carbon nanotube ropes[J].Physical review letters,2000(8):1706-1709. |
| [19] | Zhou Z;Gao X P et al.Enhanced lithium absorption in single-walled carbon nanotubes by boron doping[J].journal of Physical Chemistry B,2004,108(26):9023. |
| [20] | Zhou Z;Gao XP;Yan J;Song DY;Morinaga M .A first-principles study of lithium absorption in boron-or nitrogen-doped single-walled carbon nanotubes[J].Carbon: An International Journal Sponsored by the American Carbon Society,2004(12/12):2677-2682. |
| [21] | Zhou, Z;Zhao, JJ;Gao, XP;Chen, ZF;Yan, J;Schleyer, PV;Morinaga, M .Do composite single-walled nanotubes have enhanced capability for lithium storage?[J].Chemistry of Materials,2005(5):992-1000. |
| [22] | Zhao JJ;Wen B;Zhou Z;Chen ZF;Schleyer PV .Reduced Li diffusion barriers in composite BC3 nanotubes[J].Chemical Physics Letters,2005(4-6):323-326. |
| [23] | Deiss E.;Barras JL.;Daul C.;Dufek P.;Wokaun A. .AVERAGE VOLTAGE, ENERGY DENSITY, AND SPECIFIC ENERGY OF LITHIUM-ION BATTERIES - CALCULATION BASED ON FIRST PRINCIPLES[J].Journal of the Electrochemical Society,1997(11):3877-3881. |
| [24] | Andres Marquez;Ariel Vargas;Perla B. Balbuena .Computational studies of lithium intercalation in model graphite in the presence of tetrahydrofuran[J].Journal of the Electrochemical Society,1998(10):3328-3334. |
| [25] | 唐前林,黄宗浩,孟素慈.嵌锂石墨充放电机制的ab initio和DFT理论研究[J].化学学报,2003(10):1582-1586. |
| [26] | Satoru K;Mikio W;Shinichi K et al.Assessment of lithium ion doping into low crystallized carbonaceous materials using molecular orbital calculations[J].Electrochimica Acta,1998,43(21-22):3127. |
| [27] | Mikio W;Masanori T;Tetsuya O .On the possibility of hydrogen intercalation of graphite-like carbon materials- Electrochemical and molecular orbital studies[J].Electrochimica Acta,1997,42(17):2707. |
| [28] | Scanlon L G;Sandi G .Layered carbon lattices and their influence on the nature of lithium bonding in lithium intercalated carbon anodes[J].Journal of Power Sources,1999,81-82:176. |
| [29] | Chen N.;Yang RT. .Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry[J].Carbon: An International Journal Sponsored by the American Carbon Society,1998(7/8):1061-1070. |
| [30] | Radosavljevic M;Papanek P;Fischer J E .Reactions of lithium with small graphene fragments:Semi-empirical quantum chemical calculations[J].Materials Research Society Symposium Proceedings,1997,496:89. |
| [31] | 陈昌国,张洪敏,陈佳,余丹梅.锂离子电池碳负极中的相互作用研究[J].电化学,2004(01):46-50. |
| [32] | Kganyago KR.;Ngoepe PE. .Structural and electronic properties of lithium intercalated graphite LiC6 - art. no. 205111 [Review][J].Physical review, B. Condensed matter and materials physics,2003(20):5111-0. |
| [33] | Kazunari Yoshizawa;Takashi Kato;Tokio Yamabe .Second-Order Perturbational Effect on the Interlayer Interactions in Graphite and Graphite Intercalation Compounds[J].Bulletin of the Chemical Society of Japan,1998(9):2087-2095. |
| [34] | 黄宗浩,阚玉和,徐栋,马淑荣,杨桂霞,孟素慈,苏忠民.石墨负极充放电过程的DFT研究[J].高等学校化学学报,2005(12):2289-2292. |
| [35] | 杜恭贺 .石墨烯及其掺杂体系电子结构性质的理论研究[D].西北大学,2010. |
| [36] | Zhong ZY;Ouyang CY;Shi SQ;Lei MS .Ab initio studies on Li4+xTi5O12 compounds as anode materials for lithium-ion batteries[J].Chemphyschem: A European journal of chemical physics and physical chemistry,2008(14):2104-2108. |
| [37] | 钟志勇 .锂离子电池负极材料Li<,4>Ti<,5>O<,12>的第一性原理研究[D].江西师范大学,2009. |
| [38] | Liu DT;Ouyang CY;Shu J;Jiang J;Wang ZX;Chen LQ .Theoretical study of cation doping effect on the electronic conductivity of Li4Ti5O12[J].Physica status solidi, B. Basic research,2006(8):1835-1841. |
| [39] | Ouyang CY;Zhong ZY;Lei MS .Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel[J].Electrochemistry communications,2007(5):1107-1112. |
| [40] | Y. C. Chen;C. Y. Ouyang;L. J. Song;Z. L. Sun .Lithium ion diffusion in Li_(4+x)Ti_5O_(12): From ab initio studies[J].Electrochimica Acta,2011(17):6084-6088. |
| [41] | Umrigar C;Ellis D E et al.Band structure,intercalation,and interlayer interactions of transition-metal dichalcogenides:TiS2 and LiTiS2[J].Physical Review B:Condensed Matter,1982,26(09):4935. |
| [42] | Idota Y;Kubota T et al.Tin-based amorphous oxide:A high-capacity lithium-ion-storage material[J].Science,1997,276(5317):1395. |
| [43] | 侯贤华,胡社军,李伟善,赵灵智,余洪文.锡镍合金负极材料Li嵌入性质的平面波赝势方法研究[J].稀有金属材料与工程,2008(05):827-830. |
| [44] | 罗达峰,仲崇贵,杨建华.锂离子电池锡镍合金负极材料的性能研究[J].湖南农业大学学报（自然科学版）,2009(z1):122-126. |
| [45] | 侯贤华,胡社军,李伟善,赵灵智,余洪文,谭春林.Li-Sn合金负极材料的嵌脱锂机理研究[J].物理学报,2008(04):2374-2379. |
| [46] | Courtney IA.;Mao O.;Hafner J.;Dahn JR.;Tse JS. .Ab initio calculation of the lithium-tin voltage profile[J].Physical Review.B.Condensed Matter,1998(23):15583-15588. |
| [47] | 陈国桢,吴顺情,朱梓忠.Li3Sn的电子和几何结构：第一原理计算[J].厦门大学学报(自然科学版),2003(01):35-38. |
| [48] | 侯柱锋,刘慧英,朱梓忠,黄美纯,杨勇.锂离子电池负极材料CuSn的Li嵌入性质的研究[J].物理学报,2003(04):952-957. |
| [49] | 吴良根,李爱玉,朱梓忠.锂电池负极材料CuSn的电子和几何结构[J].化学物理学报,2003(03):181-184. |
| [50] | Ru Q;Hu S et al.First-principle study on NiSn0.5 Ti0.5 phase as electrode materials for lithium ion battery[J].Chinese Science Bulletin,2010,55(27-28):3113. |
| [51] | Zhufeng HOU,Aiyu LI,Zizhong ZHU,Meichun HUANG.Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2[J].材料科学技术学报(英文版),2004(04):429-431. |
| [52] | 侯柱锋,吴良根,吴荣钦,朱梓忠.Mg2Sn的Li嵌入形成能的从头计算[J].厦门大学学报(自然科学版),2003(03):310-313. |
| [53] | 蔡娜丽,刘慧英,朱梓忠,杨勇.锂离子电池负极材料Li2.5Cu0.5N的Li脱嵌性质[J].厦门大学学报（自然科学版）,2006(03):333-337. |
| [54] | 刘慧英,侯柱锋,朱梓忠,黄美纯,杨勇.InSb的锂嵌入形成能第一原理计算[J].物理学报,2003(07):1732-1736. |
| [55] | 刘慧英,蔡娜丽,朱梓忠.基于第一原理的Li嵌入路径的计算机模拟[J].吉林大学学报（信息科学版）,2005(06):664-669. |
| [56] | 颜剑,苏玉长,苏继桃,卢普涛.闪锌矿结构AlSb的嵌脱锂机理[J].中国有色金属学报,2006(08):1380-1387. |
| [57] | Reimers J N;Dahn J R .Application of ab initio methods for calculations of voltage as a function of composition in electrochemical cells[J].Physical Review B:Condensed Matter,1993,47(06):2995. |
| [58] | 陈丽娟,侯柱锋,朱梓忠,杨勇.LiAl中空位形成能的第一原理计算[J].物理学报,2003(09):2229-2234. |
| [59] | Elastic softening of amorphous and crystalline Li-Si Phases with increasing Li concentration: A first-principles study[J].Journal of Power Sources,2010(19):P.6825. |
| [60] | Shunnian Wu;Zhili Dong;Ping Wu .Effect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3N[J].Journal of Materials Chemistry: An Interdisciplinary Journal dealing with Synthesis, Structures, Properties and Applications of Materials, Particulary Those Associated with Advanced Technology,2011(1):165-170. |
| [61] | Hyunwoo Kim;Kyoung Eun Kweon;Chia-Yun Chou .On the Nature and Behavior of Li Atoms in Si: A First Principles Study[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2010(41):17942-17946. |
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