A first-principles study on the properties of Sn-doped LiCoO2 for Li-ion batteries
作者： Ruihan Yang , Ruirui Zhao , Qiong Luo , Mengke Guan
DOI: 10.1039/D1DT00301A
关键词: Phase (matter) 、 Thermodynamics 、 Materials science 、 Structural stability 、 Doping 、 Phase transition 、 Ion 、 Dopant 、 Diffusion 、 Spinel
摘要: The key for the application of LiCoO2 as a lithium-ion battery electrode at high voltage is to suppress irreversible phase transformation from layered spinel/rocksalt structure during cycling. experimental study (R. Zhao, J. Zhang, G.-H. Lee, K. V. W.-H. Lau, J.-J. I. Moudrakovski, Y.-L. Yang, F. Zou, M. Park, Hung and Y.-M. Kang, Mater. Chem. A, 2020, 8, 12424) demonstrated that Sn doping into effectively inhibits undesired transition ascribed structural stability ability dopant pin lattice thermal vibration. However, detailed information on Sn-doped LiCoO2, such atomic structures, still remains uncovered. Here, we carried out comprehensive theoretical un-doped with aid first-principles calculations. Our shows systems investigated in experiment should contain Co–O vacancies prefers be doped site near vacancies. also demonstrates Sn-doping can significantly decrease variation volume inhibit Co migration delithiation. Additionally, reduce average activation barrier Li diffusion. gives an insight microscopic mechanism enhance performance cathode material necessary complement study.
rsc.org
scilit.net参考文章(41)
G. Ceder, Y.-M. Chiang, D. R. Sadoway, M. K. Aydinol, Y.-I. Jang, B. Huang, Identification of cathode materials for lithium batteries guided by first-principles calculations Nature. ,vol. 392, pp. 694- 696 ,(1998) , 10.1038/33647
H.Y. Xu, S. Xie, C.P. Zhang, C.H. Chen, Improving the electrochemical behavior of LiCoO2 electrode by mixed Zr–Mg doping Journal of Power Sources. ,vol. 148, pp. 90- 94 ,(2005) , 10.1016/J.JPOWSOUR.2005.02.005
Vladimir I. Anisimov, Jan Zaanen, Ole K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I. Physical Review B. ,vol. 44, pp. 943- 954 ,(1991) , 10.1103/PHYSREVB.44.943
T.H. Dunning, Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms Chemical Physics Letters. ,vol. 7, pp. 423- 427 ,(1970) , 10.1016/0009-2614(70)80324-4
E ANTOLINI, LiCoO2: formation, structure, lithium and oxygen nonstoichiometry, electrochemical behaviour and transport properties Solid State Ionics. ,vol. 170, pp. 159- 171 ,(2004) , 10.1016/J.SSI.2004.04.003
C. Stampfl, R. Asahi, A. J. Freeman, Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations Physical Review B. ,vol. 65, pp. 161204- ,(2002) , 10.1103/PHYSREVB.65.161204
GG Amatucci, JM Tarascon, LC Klein, Cobalt dissolution in LiCoO2-based non-aqueous rechargeable batteries Solid State Ionics. ,vol. 83, pp. 167- 173 ,(1996) , 10.1016/0167-2738(95)00231-6
YingJie Zhang, ShuBiao Xia, YanNan Zhang, Peng Dong, YuXing Yan, RuiMing Yang, Ce-doped LiNi1/3Co(1/3−x/3)Mn1/3Ce
x/3O2 cathode materials for use in lithium ion batteries Chinese Science Bulletin. ,vol. 57, pp. 4181- 4187 ,(2012) , 10.1007/S11434-012-5417-3
Jeffrey W. Fergus, Recent developments in cathode materials for lithium ion batteries Journal of Power Sources. ,vol. 195, pp. 939- 954 ,(2010) , 10.1016/J.JPOWSOUR.2009.08.089
Seon Hye Kim, Chang-Sam Kim, Improving the rate performance of LiCoO2 by Zr doping Journal of Electroceramics. ,vol. 23, pp. 254- 257 ,(2009) , 10.1007/S10832-008-9414-5