Phase Stability and Electronic Structure of Tin Sulfide Compounds for Li-ion Batteries

被引:2
|
作者
Kaboudvand, Farnaz [1 ]
Vinckeviciute, Julija [1 ]
Kolli, Sanjeev [1 ]
Radin, Maxwell D. [1 ]
Van der Ven, Anton [1 ]
机构
[1] Univ Calif Santa Barbara, Mat Dept, Santa Barbara, CA 93106 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2019年 / 123卷 / 48期
关键词
GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; PHYSICOCHEMICAL CHARACTERIZATION; LITHIUM; SNS2; HYSTERESIS; CRYSTAL; ANODE;
D O I
10.1021/acs.jpcc.9b06902
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Tin is an important component of a variety of promising anode and solid-electrolyte chemistries for Li and Na-ion batteries. Here, we report on a first-principles investigation of phase stability and electronic structure in the Li-Sn-S ternary composition space, which hosts several compounds that can either serve as an anode or as a solid electrolyte in Li-ion batteries. Calculations based on density functional theory predict a tendency for charge disproportionation into localized Sn2+ and Sn4+ oxidation states upon addition of Li to SnS2. Furthermore, the preferred sulfur coordination environment of Sn is found to depend strongly on the Sn oxidation state. As a result, the thermodynamically preferred path of Li-insertion into SnS2 proceeds according to a conversion reaction involving significant crystallographic rearrangements to accommodate the changes in coordination preferences with Sn oxidation state. Li-insertion according to a metastable topotactic intercalation path is also found to involve charge disproportionation, with the reduction of octahedrally coordinated Sn4+ to Sn2+ accompanied by large volume changes that affect the nature of low-energy Li-vacancy orderings. Although Li2SnS3 is the only globally stable ternary compound in the Li-Sn-S composition space, we find several families of metastable candidate solid-electrolyte phases along the Li4xSn(1-x)S2 composition axis that contain three-dimensional channels for rapid Li-diffusion. The results of this study provide fundamental insights about the behavior of Sn in sulfide compounds that can guide the design of more complex electrode and solid-electrolyte chemistries.
引用
收藏
页码:29086 / 29095
页数:10
相关论文
共 50 条
  • [11] Electrochemical performance of a tin electrodeposit with a multi-layered structure for Li-ion batteries
    Kim, RyoungHee
    Nam, DoHwan
    Kwon, HyukSang
    JOURNAL OF POWER SOURCES, 2010, 195 (15) : 5067 - 5070
  • [12] Electrochemical performance of a tin electrodeposit with a multi-layered structure for Li-ion batteries
    Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, 335 Gwahangno, Yuseong-gu, Daejeon, Korea, Republic of
    J Power Sources, 15 (5067-5070):
  • [13] Irreversibility compensated tin oxide anodes for Li-ion batteries
    Rzeznik, MA
    Boyer, ER
    Abraham, KM
    LITHIUM BATTERIES, PROCEEDINGS, 2000, 99 (25): : 129 - 135
  • [14] Phase stability of Li-Mn-O oxides as cathode materials for Li-ion batteries
    Longo, Roberto C.
    Kong, Fantai
    Santosh, K. C.
    Park, M. S.
    Yoon, J.
    Yeon, D. H.
    Park, J. H.
    Doo, S. G.
    Cho, K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [15] Investigation of Tin Oxide Based Nanocomposites for Li-Ion Batteries
    Cevher, O.
    Cetinkaya, T.
    Tocoglu, U.
    Guler, M. O.
    Akbulut, H.
    ACTA PHYSICA POLONICA A, 2013, 123 (02) : 358 - 360
  • [16] Electrospun Antimony Tin Oxide Nanofibers with Superior Stability as Anode Material for Li-ion Batteries
    Zhao, Ning
    Deng, Libo
    Luo, Dawei
    He, Shuting
    Zhang, Peixin
    INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2018, 13 (11): : 10612 - 10625
  • [17] Polyanion compounds as cathode materials for li-ion batteries
    Wu, X.B.
    Wu, X.H.
    Guo, J.H.
    Li, S.D.
    Liu, R.
    Mcdonald, M.J.
    Yang, Y.
    Green Energy and Technology, 2015, 172 : 93 - 134
  • [18] Li-Ion Batteries
    Battaglini, John
    ADVANCED MATERIALS & PROCESSES, 2010, 168 (07): : 26 - 27
  • [19] Li-ion batteries
    Battaglini, John
    Advanced Materials and Processes, 2010, 168 (07): : 26 - 27
  • [20] LI-ION BATTERIES
    不详
    ELECTRONICS WORLD, 2016, 122 (1957): : 6 - 6