Abstract
Lithium (Li) metal has emerged as one of the most promising electrode materials with great potential to fulfill the demands of high-energy-density batteries. The solid electrolyte interphase (SEI) on the Li metal anode plays a critical role in electrochemical processes and undergoes large deformation. SEI failure could promote the growth of Li dendrites, leading to performance degradation and security hazards in Li metal batteries. The native SEI exhibits poor mechanical properties, which can be attributed to the presence of heterogeneous interfaces between various components. In this work, we construct the heterogeneous interface by two SEI inorganic components of LiF and Li2O. Using density functional theory calculations, we investigate the mechanical properties of the LiF/Li2O interface system and explore the diffusion mechanisms of Li ions through the strained LiF/Li2O interface. The results indicate that the heterogeneous interface system has relatively low Young's modulus and tensile strength. In addition, tensile strain increases the energy barriers of interface diffusion, thereby reducing the rate of electrochemical reactions. This study could contribute to the analysis of SEI failure, providing theoretical understanding for Li interface diffusion in the SEI.
Similar content being viewed by others
References
L. Grande, E. Paillard, J. Hassoun, J.-B. Park, Y.-J. Lee, Y.-K. Sun, S. Passerini, and B. Scrosati, Adv. Mater. 27, 784 (2015).
Y. Lu, M. Tikekar, R. Mohanty, K. Hendrickson, L. Ma, and L.A. Archer, Adv. Energy Mater. 5, 1402073 (2015).
X.-B. Cheng and Q. Zhang, J. Mater. Chem. A 3, 7207 (2015).
Y. Sun, N. Liu, and Y. Cui, Nat. Energy 1, 16071 (2016).
W. Xu, J. Wang, F. Ding, X. Chen, E. Nasybulin, Y. Zhang, and J.-G. Zhang, Energy Environ. Sci. 7, 513 (2014).
E. Peled, J. Electrochem. Soc. 126, 2047 (1979).
E. Peled, D. Golodnitsky, and G. Ardel, J. Electrochem. Soc. 144, L208 (1997).
D. Aurbach, J. Power. Sources 89, 206 (2000).
Y. Li, Y. Li, A. Pei, K. Yan, Y. Sun, C.-L. Wu, L.-M. Joubert, R. Chin, A.L. Koh, and Y. Yu, Science 358, 506 (2017).
X.-B. Cheng, R. Zhang, C.-Z. Zhao, F. Wei, J.-G. Zhang, and Q. Zhang, Adv. Sci. 3, 1500213 (2016).
X. Shen, R. Zhang, X. Chen, X.B. Cheng, X. Li, and Q. Zhang, Adv. Energy Mater. 10, 1903645 (2020).
Z. Zhang, K. Smith, R. Jervis, P.R. Shearing, T.S. Miller, D.J.L. Brett, and A.C.S. Appl, Mater. Interfaces 12, 35132 (2020).
Y. Gao, X. Du, Z. Hou, X. Shen, Y.-W. Mai, J.-M. Tarascon, and B. Zhang, Joule 5, 1860 (2021).
J. Zhang, R. Wang, X. Yang, W. Lu, X. Wu, X. Wang, H. Li, and L. Chen, Nano Lett. 12, 2153 (2012).
X.-R. Liu, X. Deng, R.-R. Liu, H.-J. Yan, Y.-G. Guo, D. Wang, L.-J. Wan, and A.C.S. Appl, Mater. Interfaces 6, 20317 (2014).
I. Yoon, S. Jurng, D.P. Abraham, B.L. Lucht, and P.R. Guduru, Nano Lett. 18, 5752 (2018).
S. Yuan, S. Weng, F. Wang, X. Dong, Y. Wang, Z. Wang, C. Shen, J.L. Bao, X. Wang, and Y. Xia, Nano Energy 83, 105847 (2021).
H. Zhang, C. Shen, Y. Huang, and Z. Liu, Appl. Surf. Sci. 537, 147983 (2021).
J. Zheng, H. Zheng, R. Wang, L. Ben, W. Lu, L. Chen, L. Chen, and H. Li, Phys. Chem. Chem. Phys. 16, 13229 (2014).
X.-B. Cheng, R. Zhang, C.-Z. Zhao, and Q. Zhang, Chem. Rev. 117, 10403 (2017).
D.A. Dornbusch, R. Hilton, S.D. Lohman, and G.J. Suppes, J. Electrochem. Soc. 162, A262 (2014).
C. Fang, J. Li, M. Zhang, Y. Zhang, F. Yang, J.Z. Lee, M.-H. Lee, J. Alvarado, M.A. Schroeder, Y. Yang, B. Lu, N. Williams, M. Ceja, L. Yang, M. Cai, J. Gu, K. Xu, X. Wang, and Y.S. Meng, Nature 572, 511 (2019).
W. Li, H. Zheng, G. Chu, F. Luo, J. Zheng, D. Xiao, X. Li, L. Gu, H. Li, X. Wei, Q. Chen, and L. Chen, Faraday Discuss. 176, 109 (2014).
Y. Wang and F. Hao, J. Electrochem. En. Conv. Stor. 19, 040801 (2022).
I. Yoon, S. Jurng, D.P. Abraham, B.L. Lucht, and P.R. Guduru, Energy Storage Mater. 25, 296 (2020).
X. Zhang, Y. Yang, and Z. Zhou, Chem. Soc. Rev. 49, 3040 (2020).
L. Qin, K. Wang, H. Xu, M. Zhou, G. Yu, C. Liu, Z. Sun, and J. Chen, Nano Energy 77, 105098 (2020).
B. Jagger and M. Pasta, Joule 7, 1 (2023).
B.S. Vishnugopi, E. Kazyak, J.A. Lewis, J. Nanda, M.T. McDowell, N.P. Dasgupta, and P.P. Mukherjee, ACS Energy Lett. 6, 3734 (2021).
R. Xu, X.-B. Cheng, C. Yan, X.-Q. Zhang, Y. Xiao, C.-Z. Zhao, J.-Q. Huang, and Q. Zhang, Matter 1, 317 (2019).
A. Ramasubramanian, V. Yurkiv, T. Foroozan, M. Ragone, R. Shahbazian-Yassar, F. Mashayek, and A.C.S. Appl, Energy Mater. 3, 10560 (2020).
Z. Ahmad, V. Venturi, H. Hafiz, and V. Viswanathan, J. Phys. Chem. C 125, 11301 (2021).
Z. Liu, Y. Qi, Y.X. Lin, L. Chen, P. Lu, and L.Q. Chen, J. Electrochem. Soc. 163, A592 (2016).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. Henkelman, B.P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000).
T. Farley, W. Hayes, S. Hull, M. Hutchings, and M. Vrtis, J. Phys. Condens. Matter 3, 4761 (1991).
R. Wyckoff, Cryst. Struct. 1, 85 (1963).
B. Han, X. Li, S. Bai, Y. Zou, B. Lu, M. Zhang, X. Ma, Z. Chang, Y.S. Meng, and M. Gu, Matter 4, 374 (2021).
Z. Deng, Z. Wang, I.-H. Chu, J. Luo, and S.P. Ong, J. Electrochem. Soc. 163, A67 (2015).
G. Wan, F. Guo, H. Li, Y. Cao, X. Ai, J. Qian, Y. Li, H. Yang, and A.C.S. Appl, Mater. Interfaces 10, 593 (2017).
D. Kuai, P.B. Balbuena, and A.C.S. Appl, Mater. Interfaces 14, 2817 (2022).
M. Nie, D.P. Abraham, Y. Chen, A. Bose, and B.L. Lucht, J. Phys. Chem. C 117, 13403 (2013).
F. Hao, B.S. Vishnugopi, H. Wang, and P.P. Mukherjee, Langmuir 38, 5472 (2022).
S. Shi, P. Lu, Z. Liu, Y. Qi, L.G. Hector, H. Li, and S.J. Harris, J. Am. Chem. Soc. 134, 15476 (2012).
F. Single, B. Horstmann, and A. Latz, J. Electrochem. Soc. 164, E3132 (2017).
A.D. Mulliner, P.C. Aeberhard, P.D. Battle, W.I.F. David, and K. Refson, Phys. Chem. Chem. Phys. 17, 21470 (2015).
H. Yildirim, A. Kinaci, M.K.Y. Chan, J.P. Greeley, and A.C.S. Appl, Mater. Interfaces 7, 18985 (2015).
J. Zheng, Z. Ju, B. Zhang, J. Nai, T. Liu, Y. Liu, Q. Xie, W. Zhang, Y. Wang, and X. Tao, J. Mater. Chem. A 9, 10251 (2021).
J. Christensen and J. Newman, J. Electrochem. Soc. 151, A1977 (2004).
X.-X. Ma, X. Shen, X. Chen, Z.-H. Fu, N. Yao, R. Zhang, and Q. Zhang, Small Struct. 3, 2200071 (2022).
A. Ramasubramanian, V. Yurkiv, T. Foroozan, M. Ragone, R. Shahbazian-Yassar, and F. Mashayek, J. Phys. Chem. C 123, 10237 (2019).
Acknowledgements
The information, data, or work presented herein was funded by the Natural Science Foundation of China (Grant No. 12002192) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2020QA043).
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflict of interest
On behalf of all authors, the corresponding author states that there is no conflict of interest.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Wang, Y., Hong, J. & Hao, F. Mechanical and Li Diffusion Properties of Interface Systems in the Solid Electrolyte Interphase. JOM 76, 1153–1161 (2024). https://doi.org/10.1007/s11837-023-06272-w
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11837-023-06272-w