Atomic structure and electrochemical potential of Li1+xV3O8

被引:28
作者
Benedek, R
Thackeray, MM
Yang, LH
机构
[1] Argonne Natl Lab, Div Chem Technol, Argonne, IL 60439 USA
[2] Lawrence Livermore Natl Lab, Dept Condensed Matter Phys, Livermore, CA 94551 USA
关键词
D O I
10.1103/PhysRevB.60.6335
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The atomic configurations and total energies of both monoclinic phases of Li1+xV3O8, a candidate electrode material in rechargeable Li batteries, are calculated as a function of x within local-density-functional theory, using the plane-wave pseudopotential method. The predicted structures at the most standard compositions, 1 + x = 1.2 and 1 + x = 4, agree closely with x-ray-diffraction measurements of atomic structure. As Li is inserted into the low-Li compound, Li(2) is half filled and then S-t(3) is half filled, where the Li sites are labeled as in de Picciotto et nl. This is followed by the onset of a two-phase region. Calculations of the electrochemical potential as a function of lithiation are in excellent overall agreement with experiment. [S0163-1829(99)00330-6].
引用
收藏
页码:6335 / 6342
页数:8
相关论文
共 39 条
  • [11] Average voltage, energy density, and specific energy of lithium-ion batteries - Calculation based on first principles
    Deiss, E
    Wokaun, A
    Barras, JL
    Daul, C
    Dufek, P
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (11) : 3877 - 3881
  • [12] STRUCTURAL CHARACTERIZATION OF LI1+XV3O8 INSERTION ELECTRODES BY SINGLE-CRYSTAL X-RAY-DIFFRACTION
    DEPICCIOTTO, LA
    ADENDORFF, KT
    LILES, DC
    THACKERAY, MM
    [J]. SOLID STATE IONICS, 1993, 62 (3-4) : 297 - 307
  • [13] 1ST-PRINCIPLES CALCULATION OF THE EQUILIBRIUM GROUND-STATE PROPERTIES OF TRANSITION-METALS - APPLICATIONS TO NB AND MO
    FU, CL
    HO, KM
    [J]. PHYSICAL REVIEW B, 1983, 28 (10): : 5480 - 5486
  • [14] GOODENOUGH JB, 1984, REV CHIM MINER, V21, P435
  • [15] Temperature dependence of lithium insertion behaviour of Li1+xV3O8
    Kawakita, J
    Kaji, R
    Katayama, Y
    Miura, T
    Kishi, T
    [J]. DENKI KAGAKU, 1998, 66 (12): : 1234 - 1235
  • [16] Charging characteristics of Li1+xV3O8
    Kawakita, J
    Miura, T
    Kishi, T
    [J]. SOLID STATE IONICS, 1999, 118 (1-2) : 141 - 147
  • [17] Lithium insertion behaviour of manganese or molybdenum substituted Li1+xV3O8
    Kawakita, J
    Katagiri, H
    Miura, T
    Kishi, T
    [J]. JOURNAL OF POWER SOURCES, 1997, 68 (02) : 680 - 685
  • [18] First-principles Hartree-Fock description of the electronic structure of monoclinic C2/m LixMnO2 (1≥x≥0)
    Mackrodt, WC
    Williamson, EA
    [J]. PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1998, 77 (04): : 1077 - 1092
  • [19] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
    CHADI, DJ
    [J]. PHYSICAL REVIEW B, 1977, 16 (04): : 1746 - 1747
  • [20] Rechargeable lithium batteries
    Owen, JR
    [J]. CHEMICAL SOCIETY REVIEWS, 1997, 26 (04) : 259 - 267