Applications of Quantum Chemistry Principles in Research of Li-Ion Batteries

Abstract

Abstract: The development of lithium ion batteries is strongly dependent on the properties of related materials used.It is urgent for material scientists to design a new materials theoretically in order to achieve the properties required for a given appilication and to interpret theoretically the phenomena taking place during the charge and discharge cycles such as capacity fading.In principle,it is possible with the devolopment of quantum chemistry and computing technology.In this paper,the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.The prediction of the average voltage to intercalate lithium in various electrode materials,the mechnism of lithium intercalation and deintercalation,distortion of cathode materials used and calculations of many other physical and/or chemical properties are reviewed specially.

Key words: lithium ion batteries, quantum chemistry calculation, first principles

MA Ming-You, HE Ze-Qiang, XIONG Li-Zhi, XIAO Zhuo-Bing, WU Xian-Ming, HUANG Ke-Long. Applications of Quantum Chemistry Principles in Research of Li-Ion Batteries[J]. journal6, 2006, 27(3): 97-105.

References

[1] RITCHIE A G.Recent Developments and Future Prospects for Lithium Ion Batteries [J].Journal of Power Sources,2001,96:1-4.

[2] SCROSATI B.Recent Advances in Lithium Ion Battery Materials [J].Electrochimica Acta,2000,45:2 461-2 466.

[3] CEDER G.Predicting Properties from Scratch [J].Science,1998,280:1 099-1 100.

[4] REIMERS J N.Can First Principles Calculations Aid in Lithium-Ion Battery Design [J].Journal of Power Sources,1995,54:16-19.

[5] KRESSE G,FURTHMULLER J.Efficiency of Ab-Initio total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set [J].Computational Materials Science,1996,6:15-50.

[6] AYDINOL M K,KOHAN A F,CEDER G.Ab Initio Study of Lithium Intercalation in Metal Oxides and Metal Dichalcogenides [J].Physical Review B.1997,56(3):1 354-1 365.

[7] AYDINOL M K,CEDER G.First-Principles Prediction of Insertion Potentials in Li-Mn Oxides for Secondary Li Batteries [J].Journal of the Electrochemical Society,1997,144(11):3 832-3 835.

[8] COURTNEY I A,TSE J S,MAO O,et al.Ab Initio Calculation of the Lithium-Tin Voltage Profile [J].Physcalq Review B.,1998,58:15 583-15 588.

[9] CEDER G,CHIANG Y M,SADOWAY D R,et al.Identification of Cathode Materials for Lithium Batteries Guided by First-Principles Calculations [J].Nature,1998,392:694-696.

[10] WOLVERTON C,ZUNGER A.Prediction of Li Intercalation and Battery Voltages in Layered Vs.Cubic LixCoO2 [J].J. Electrochem. Soc.,1998,145(7):2 424-2 431.

[11] CEDER G,AYDINOL M K,KOHAN A F.Application of First-Principles Calculations to the Design of Rechargeable Li-Batteries [J].Computational Materials Science,1997,8(12):161-169.

[12] BENCO L,BARRAS J L,ATANASOV M,et al.First-Principles Prediction of Voltages of Lithiated Oxides for Lithium-Ion Batteries [J].Solid State Ionics,1998,112:255-259.

[13] OHZUKU T,KITAGAWAAND M,HIRAI T.Electrochemistry of Manganese Dioxide in Lithium Nonaqueous Cell.III.X-Ray Diffractional Study on the Reduction of Spinel-Related Manganese Dioxide J [J].Electrochem.Soc.,1990,137:769-775.

[14] THACKERAY M M,DAVID W I F,BRUDEAND P G,et al.Lithium Insertion into Manganese Spinels [J]..Mater. Res. Bull.,1983,18:461.

[15] ARMSTRONGAND A R,BRUCE P G.Synthesis of Layered LiMnO2 as an Electrode for Rechargeable Lithium Batteries [J].Nature,1996,381:499-500.

[16] YUKINORI K,TANAKA I,KIM Y S,et al.First Principles Study on Factors Determining Battery Voltages of LiMO2 (M=Ti-Ni) [J].Japanese Journal of Applied Physics 1999,38( 8):4 804-4 808.

[17] GEROUKI A,GOLDNER M A,GOLDNER R B,et al.Density of States Calculations of Small Diameter Single Graphene Sheets [J].Journal of the Electrochemical Society,1996,143(11):L262-L263.

[18] DEISS E,WOKAUN A,BARRAS J L,et al.Average Voltage,Energy Density,and Specific Energy of Lithium Ion Batteries,Calculation Based on First Principles [J].Journal of the Electrochemical Society,1997,144(11):3 877-3 881.

[19] CEDER G,AYDINOL M K.The Electrochemical Stability of Lithium-Metal Oxides Against Metal Reduction [J].Solid State Ionics 109 (1998) 151-157.

[20] AGO H,NAGATA K,YOSHIZAWA K,et al.Theoretical Study of Lithium-Doped Polycyclic Aromatic Hydrocarbons [J].Bull. Chem. Soc. Jpn.,1997,70:1 717-1 726.

[21] AGO H,KATO M,YAHARA K.Ab Initio Study on Interaction and Stability of Lithium-Doped Amorphous Carbons [J].Journal of the Electrochemical Society,1999,146(4):1 262-1 269.

[22] MARQUEZ A,VARGAS A,BALBUENA P B.Computational Studies of Lithium Intercalation in Model Graphite in Presence of Tetrahydrofuran [J].J. Electrochem.Soc.,1998,145(10):3 328-3 334.

[23] SATORU K,MIKIO W,SHINICHI K.Assessment of Lithium Ion Doping into Low Crystallized Carbonaceous Materials Using Molecular Orbital Calculations [J].Electrochimica Acta 1998,43(21-22):3 127-3 133.

[24] 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):2 707-2 717.

[25] YOSHIZAWA K,KATO T,YAMABE T.Second-Order Perturbational Effect on the interlayer Interactions in Graphite and Graphite Intercalation Compounds [J].Bull.Chem.Soc.Jpn.,1998,71:2 087-2 095.

[26] SCANLON L G,SANDI G.Layerd Carbon Lattices and Their Influence on the Nature of Bonding in Lithium Intercalated Carbon Anodes [J].Journal of Power Sources,1999,81-82:176-181.

[27] CHEN N,YANG R T.Ab Initio Molecular Orbital Calculation on Graphite:Selection of Molecular System and Model Chemistry [J].Carbon,1998,36(7-8):1 061-1 070.

[28] LIU Y,FUJIWARA T,YUKAWA H,et al,Chemical Bonding in Lithium Intercalation Compound LixMn2O4 (x=0,1,2) [J].Electrochimica Acta 2001,46( 8):1 151-1 159.

[29] LIU Y,FUJIWARA T,YUKAWA H,et al.Lithium Intercalation and Alloying Effects on Electronic Structures of Spinel Lithium Manganese Oxides [J].Solar Energy Materials and Solar Cells,2000,62(1):81-87.

[30] VEN A V D,CEDER G.Lithium Diffusion Mechanisms in Layered Intercalation Compounds [J].Journal of Power Sources,2001,97-98:529-531.

[31] NUSPL G,NAGOKA M,YOSHIZAWA K,et al.Lithium Diffussion in LixCoO2 Electode Materials [J].Bull. Chem. Soc. Jpn.,1998,71:2 259-2 265.

[32] VEN A V D,MEHMET K A,CEDER G.First-Priciples Evidence for Stage Ordering in LixCoO2 [J].J. Electrochem. Soc.,1998,145(6):2 149-2 155.

[33] MARIANETTI C A,MORGAN D,CEDER G.First-Principles Investigation of the Cooperative John-Teller Effect for Octahedrally Coordinated Transition-Metal Ions [J].Physical Review B.,2001,63(22):224304(15).

[34] SUZUKI K,OUMI Y,TAKAMI S,et al.Structural Properties of LixMn2O4 as Investigated by Molecular Dynamics and Density Functional Theory [J].Japanese Journal of Applied Physics,2000,39 (7):4 318-4 322.

[35] LIU Y,FUJIWARA T,YUKAWA H,et al.Electronic Structures of Lithium Manganese Oxides for Rechargeable Lithium Battery Electrodesc [J].Solid State Ionics 126 3 1999,126(3):209-218.

[36] MIURA K,YAMADA A,TANAKA M.Electric States of Spinel LixMn2O4 as a Cathode of the Rechargeable Battery [J].Electrochimica Acta.,1996,41(2):249-256.

[37] VEN A V D,MARIANETTI C,MORGAN D,et al.Phase Transformations and Volume Changes in Spinel LixMn2O4 [J].Solid State Ionics,2000,135:21-32.

[38] CEDER G,VEN A V D.Phase Diagrams of Lithium Transition Metal Oxides:Investigations from First Principles [J].Electrochimica Acta,1999,45:131-150.

[39] DOMPABLO M E A,MARIANETTI C,VEN A V D,et al.Jahn-Teller Mediated Ordering in Layered LixMO2 Compounds [J].Physical Review B.,2001,63(14):144107(9).

[40] REED J,CEDER G,VEN A V D.Layered to Spinel Phase Transition in LixMnO2 [J].Electrochemical and Solid-State Letters,2001,4(6):A78-A81.

[41] EISHI E,KOCHI T,KOJI S.Initial Reaction in the Reduction Decomposition of Electrolyte Solutions for Lithium Batteries [J].Journal of the Electrochemical Society,2000,147(11):4 029-4 033.

[42] HASEGAWA A,YOSHIZAWA K,YAMABE T.Crystal Orbital Overlap Population Analysis of Capacity Fading of Metal-Substituted Spinel Lithium Manganate LiMn2O4 [J].Journal of the Electrochemical Society,2000,147(11):4 052-4 057.

[43] 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,1997,496:89-94.

[44] BLINT R J.Binding of Ether and Carbonyl Oxygens to Lithium Ion [J].Journal of the Electrochemical Society,1995,142(3):696-702.

[45] MACGLASHAN G S,ANDREEV Y G,BRUCE P G.Structure of the Polymer Electrolyte Poly(Ethylene Oxide)6:LiAsF6 [J].Nature,1999,398(6 730):792-794.

[46] KITA J,SAKATA H,KAWAKAMI A.Electronic Structures and Electrochemical Properties of PF6-n(CF3)n- [J].Journal of the Electrochemical Society,1996,143(11):581-583.

[47] SHIMAZU A,TACHIKAWA H.Thermal Vibrations of Li+ Ion and Li Atom Circumference of Graphite Cluster Model:a Direct Molecular Dynamics Calculation [J].Journal of Molecular structure (Theochem.),2001,544:173-180.

[48] BOINSKE P T,CURTISS L,HALLEY J W,et al.Lithium Ion Transport in a Model of Amorphous Polyethylene Oxide [J].Journal of Computer-Aided Materials Design,1996,3(1-3):385-402.

[49] MAKOTO U.Ionic Radius of (CF3SO2)3C- and Applicability of Stokes Law to Its Propylene Carbonate Solution [J].Journal of the Electrochemical Society,1996,143(11):L270-L272.

[50] 夏君磊,赵世玺,周振平,等,锂离子电池电极材料的设计方法及应用,材料导报,2001,15(9):33-35.