对近几年来第一性原理计算在以LiCoO2为代表的锂离子电池层状正极材料研究方面的应用进行了综述.主要包括LiCoO2的结构与电化学性质研究、其他LiMO2正极材料的研究、掺杂改性和多元材料的研究等方面.较详细地介绍了它们的研究过程,讨论了取得的成果,分析了研究特点.在对上述研究内容进行简要评述的基础上阐述了继续开展相关研究的领域.
参考文献
| [1] | 王兆翔;陈立泉.锂离子电池正极材料研究进展[J].电源技术,2008(5):287-292. |
| [2] | Akimoto J.;Oosawa Y.;Gotoh Y..Synthesis and structure refinement of LiCoO2 single crystals[J].International Journal of Quantum Chemistry,19981(1):298-302. |
| [3] | 赵晏强;李印结;吴跃伟;刘志刚.基于文献计量和关键词的锂离子电池正极材料的研究进展[J].材料导报,2014(3):140-145. |
| [4] | Antolini E.LiCoO2: formation, structure, lithium and oxygen nonstoichiometry, electrochemical behaviour and transport properties[J].Solid state ionics,20043/4(3/4):159-171. |
| [5] | M. Ganesan;S. Sundararajan;M. V. T. Dhananjeyan;K. B. Sarangapani;N. G. Renganathan.Synthesis and characterization of tetravalent titanium (Ti~(4+)) substituted LiCoO_2 for lithium-ion batteries[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,20061/3(1/3):203-209. |
| [6] | C. R. Fell;D. H. Lee;Y. S. Meng;J. M. Gallardo-Amores;E. Moran;M. E. Arroyo-de Dompablo.High pressure driven structural and electrochemical modifications in layered lithium transition metal intercalation oxides[J].Energy & environmental science: EES,20123(3):6214-6224. |
| [7] | Soo Kim;Chunjoong Kim;Young-In Jhon.Synthesis of layered-layered 0.5Li2MnO3 · 0.5LiCoO2 nanocomposite electrode materials by the mechanochemical process and first principles study[J].Journal of Materials Chemistry: An Interdisciplinary Journal dealing with Synthesis, Structures, Properties and Applications of Materials, Particulary Those Associated with Advanced Technology,201248(48):25418-25426. |
| [8] | 杨绍斌;李犇;唐树伟.第一性原理在锂离子电池负极材料方面的应用研究[J].材料导报,2012(15):62-66,78. |
| [9] | YING SHIRLEY MENG;M. ELENA ARROYO-DE DOMPABLO.Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries[J].Accounts of Chemical Research,20135(5):1171-1180. |
| [10] | Van der Ven A.;Ceder G.;Kresse G.;Hafner J.;Aydinol MK..First-principles investigation of phase stability in LixCoO2[J].Physical Review.B.Condensed Matter,19986(6):2975-2987. |
| [11] | Zhaohui Chen;Zhonghua Lu;J.R. Dahn.Staging Phase Transitions in Li_xCoO_2[J].Journal of the Electrochemical Society,200212(12):A1604-A1609. |
| [12] | Gerbrand Ceder;Anton Van der Ven.Phase diagrams of lithium transition metal oxides: investigations from first principles[J].Electrochimica Acta,19991/2(1/2):131-150. |
| [13] | Xiao Gu;Jin-long Liu;Ji-hui Yang.First-Principles Study of H~+ Intercalation in Layer-Structured LiCoO2[J].The journal of physical chemistry, C. Nanomaterials and interfaces,201125(25):12672-12676. |
| [14] | Yukinori Koyama;Hajime Arai;Isao Tanaka.Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li_(1/3)Mn_(2/3)) by First-Principles Calculations[J].Chemistry of Materials: A Publication of the American Chemistry Society,201220(20):3886-3894. |
| [15] | Yukinori Koyama;Hajime Arai;Isao Tanaka;Yoshiharu Uchimoto;Zempachi Ogumi.High temperature defect chemistry in layered lithium transition-metal oxides based on first-principles calculations[J].Journal of Power Sources,2013Dec.15(Dec.15):592-596. |
| [16] | Kim, Yongseon.First-principles investigation of the structural characteristics of LiMO2 cathode materials for lithium secondary batteries[J].Journal of Molecular Structure,2015:317-322. |
| [17] | L. Daheron H. Martinez;R. Dedryvere;I. Baraille.Surface Properties of LiCoO2 Investigated by XPS Analyses and Theoretical Calculations[J].The journal of physical chemistry, C. Nanomaterials and interfaces,200914(14):5843-5852. |
| [18] | Denis Kramer;Gerbrand Ceder.Tailoring the Morphology of LiCoO2: A First Principles Study[J].Chemistry of Materials: A Publication of the American Chemistry Society,200916(16):3799-3809. |
| [19] | Hiroki Moriwake;Akihide Kuwabara;Craig A. J. Fisher;Rong Huang;Taro Hitosugi;Yumi H. Ikuhara;Hideki Oki;Yuichi Ikuhara.First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO_2[J].Advanced Materials,20134(4):618-622. |
| [20] | Amriou T;Khelifa B;Aourag H;Aouadi SM;Mathieu C.Ab initio investigation of the Jahn-Teller distortion effect on the stabilizing lithium intercalated compounds[J].Materials Chemistry and Physics,20052/3(2/3):499-504. |
| [21] | Yongseon Kim;Hyundeok Lee;Shinhoo Kang.First-principles and experimental investigation of the morphology of layer-structured LiNi02 and LiCoO2[J].Journal of Materials Chemistry: An Interdisciplinary Journal dealing with Synthesis, Structures, Properties and Applications of Materials, Particulary Those Associated with Advanced Technology,201225(25):12874-12881. |
| [22] | Huang ZF;Du F;Wang CZ;Wang DP;Chen G.Low-spin Mn3+ ion in rhombohedral LiMnO2 predicted by first-principles calculations[J].Physical review, B. Condensed matter and materials physics,20075(5):4411-1-4411-7-0. |
| [23] | Lim, Jin-Myoung;Kim, Duho;Lim, Young-Geun;Park, Min-Sik;Kim, Young-Jun;Cho, Maenghyo;Cho, Kyeongjae.The origins and mechanism of phase transformation in bulk Li2MnO3: first-principles calculations and experimental studies[J].Journal of Materials Chemistry, A. Materials for energy and sustainability,201513(13):7066-7076. |
| [24] | Hakim Iddir;Roy Benedek.First-Principles Analysis of Phase Stability in Layered-Layered Composite Cathodes for Lithium-Ion Batteries[J].Chemistry of Materials: A Publication of the American Chemistry Society,20147(7):2407-2413. |
| [25] | CHEN Yong-Chang;HUO Miao;LIU Yang;CHEN Tong;LENG Cheng-Cai;LI Qiang;SUN Zhao-Lin.Structural, Electrical, and Lithium Ion Dynamics of Li2MnO3 from Density Functional Theory[J].中国物理快报（英文版）,2015(1):132-136. |
| [26] | Zu-Fei Huang;Han-Zhuang Zhang;Chun-Zhong Wang.First-principles investigation on extraction of lithium ion from monoclinic LiMnO_2[J].Solid state sciences,20091(1):271-274. |
| [27] | Nakayama, M.;Nogami, M..A first-principles study on phase transition induced by charge ordering of Mn~(3+)/Mn~(4+) in spinel LiMn_2O_4[J].Solid State Communications,201029/30(29/30):1329-1333. |
| [28] | Shi SQ.;Ouyang C.;Wang DS.;Chen LQ.;Huang XJ..The effect of cation doping on spinel LiMn2O4: a first-principles investigation[J].Solid State Communications,20039(9):531-534. |
| [29] | Ming-Che Yang;Bo Xu;Ju-Hsiang Cheng.Electronic, Structural, and Electrochemical Properties of LiNi_xCu_yMn_(2-x-y)O4 (0 < x < 0.5, 0 < y < 0.5) High-Voltage Spinel Materials[J].Chemistry of Materials: A Publication of the American Chemistry Society,201111(11):2832-2841. |
| [30] | Koudriachova, MV.Ramsdellite-structured LiTiO2: A new phase predicted from ab initio calculations[J].Chemical Physics Letters,20081/3(1/3):108-112. |
| [31] | Lianqi Zhang;Kazunori Takada;Narumi Ohta;Minoru Osada;Takayoshi Sasaki.Synthesis and electrochemistry of new layered (1 - x) LiVO_2·xLi_2TiO_3 (0 ≤ x ≤ 0.6) electrode materials[J].Journal of Power Sources,20072(2):1007-1011. |
| [32] | Wan, Z.;Yu, Y.;Zhang, H.F.;Gao, T.;Chen, X.J.;Xiao, C.J..First-principles study of electronic, dynamical and thermodynamic properties of Li _2TiO _3[J].The European physical journal, B. Condensed matter physics,20126(6):181-1-181-7. |
| [33] | Michele Catti;Merced Montero-Campillo.First-principles modelling of lithium iron oxides as battery cathode materials[J].Journal of Power Sources,20118(8):3955-3961. |
| [34] | Padhi AK.;Goodenough JB.;Nanjundaswamy KS..PHOSPHO-OLIVINES AS POSITIVE-ELECTRODE MATERIALS FOR RECHARGEABLE LITHIUM BATTERIES[J].Journal of the Electrochemical Society,19974(4):1188-1194. |
| [35] | Chuying Ouyang;Siqi Shi;Zhaoxiang Wang;Xuejie Huang;Liquan Chen.First-principles study of Li ion diffusion in LiFePO_4[J].Physical Review.B.Condensed Matter,200410(10):104303.1-104303.5. |
| [36] | Khang Hoang;Michelle D. Johannes.First-principles studies of the effects of impurities on the ionic and electronic conduction in LiFePO_4[J].Journal of Power Sources,2012May 15(May 15):274-281. |
| [37] | Kim, Y..First principles investigation of the structure and stability of LiNiO _2 doped with Co and Mn[J].Journal of Materials Science,201221(21):7558-7563. |
| [38] | Landa AI.;Chang CC.;Kumta PN.;Vitos L.;Abrikosov IA..Phase stability of Li(Mn100-xCox)O-2 oxides: an ab initio study[J].Solid state ionics,20023/4(3/4):209-215. |
| [39] | Wang, J.M.;Hu, J.P.;Ouyang, C.Y.;Shi, S.Q.;Lei, M.S..Cobalt suppressed Jahn-Teller effect in LiCo_(0.5)Ni _(0.5)O_2 for lithium ion batteries[J].Solid State Communications,20113(3):234-237. |
| [40] | 罗改霞;赵纪军;孙厚谦;成海英;王保林.锂电池正极材料Li（Co,Ni）O2化合物的第一性原理研究[J].原子与分子物理学报,2010(6):1183-1188. |
| [41] | Jose J. Saavedra-Arias;Chitturi Venkateswara Rao;Jifi Shojan;Ayyakkannu Manivannan;Lorraine Torres;Yasuyuki Ishikawa;Ram S. Katiyar.A combined first-principles computational/experimental study on LiNi_(0.66)Co_(0.17)Mn_(0.17)O_2 as a potential layered cathode material[J].Journal of Power Sources,2012Aug.1(Aug.1):12-18. |
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