New Insights in the Electrochemical Stability of Various Solid Polymer Electrolytes/Layered Positive Metal-Oxide Electrode Interfaces in Solid-State Lithium-Ion Battery

Abstract

All-solid-state battery is a promising solution to make lithium batteries safer while boosting their energy density. Solid polymer electrolytes offer a cheaper alternative to inorganic solid electrolyte. Solid polymer electrolytes even outperform inorganic solid electrolytes in some domains; for example, they are less prone to mechanical failure or to contact loss with electrodes upon cycles. However, there are still a couple of challenges to address, including the solid electrolyte/positive electrode interface degradation. The interface between solid polymer electrolyte and the positive electrode is largely overlooked in favor of that of the negative electrode. Ab initio molecular dynamics was combined with relative bond length change analysis and X-ray photoelectron spectroscopy to study the compatibility of a broad selection of functional groups with two grades of Ni-rich NMC cathode (NMC622, NMC811). The results emphasize the relative reactivity of NMC811 compared to NMC622. It was observed that Li is mostly responsible for triggering chemical degradation by interacting with negatively charged atoms from functional groups. Results revealed that hydroxyl or amine deprotonation is a major mechanism of interface degradation that leads to capacity fading. The role of the electric field during cycling was also investigated, showing how it affects functional group orientation and interactions with the NMC electrode.

Keywords

ab initio molecular dynamics / all-solid-state battery / cathode/electrolyte interface / layered oxide cathode / proton intercalation / solid polymer electrolyte

References

[1] H. Ritchie, CO₂ and Greenhouse Gas Emissions, Technical report, OurWorldInData.org 2020, https://ourworldindata.org/ghg-emissions-by-sector (accessed: June 2024).

[2] United Nation, World Population to Reach 8 Billion on 15 November 2022. 2022, https://www.un.org/en/desa/world-population-reach-8-billion-15-november-2022 (accessed: June 2024).

[3] U.S. Environmental Protection Agency, Climate Change Indicators: Greenhouse Gases. 2022, https://www.epa.gov/climate-indicators/greenhouse-gasesvisit (accessed: January 2023).

[4] International Energy Agency, Global EV Data Explorer. 2022, https://www.iea.org/data-and-statistics/data-tools/global-ev-data-explorer (accessed: June 2024).

[5] European Commission, Renewable Energy Targets. n.d., https://energy.ec.europa.eu/topics/renewable-energy/renewable-energy-directive-targets-and-rules/renewable-energy-targets (accessed: June 2024).

[6] European Commission, Fit for 55. 2022, https://www.consilium.europa.eu/en/policies/green-deal/fit-for-55/ (accessed: June 2024).

[7] T. B. Reddy, K. W. Beard, in Linden's Handbook of Batteries, 5th ed., McGraw-Hill Education, New York 2019, Ch. 10.

[8] K. Ozawa (Ed), Lithium Ion Rechargeable Batteries, Wiley-VCH, Weinheim, Germany 2009.

[9] B. J. Landi, M. J. Ganter, C. D. Cress, R. A. DiLeo, R. P. Raffaelle, Energy Environ. Sci. 2009, 2, 638.

[10] X. Feng, M. Ouyang, X. Liu, L. Lu, Y. Xia, X. He, Energy Storage Mater. 2018, 10, 246.

[11] P. Balakrishnan, R. Ramesh, T. P. Kumar, J. Power Sources 2006, 155, 401.

[12] X. Feng, D. Ren, X. He, M. Ouyang, Joule 2020, 4, 743.

[13] D. H. Doughty, in Linden's Handbook of Batteries, 5th ed., McGraw-Hill Education, New York 2019, pp. 825–853.

[14] J. Mindemark, M. J. Lacey, T. Bowden, D. Brandell, Prog. Polym. Sci. 2018, 81, 114.

[15] D. Zhou, D. Shanmukaraj, A. Tkacheva, M. Armand, G. Wang, Chem 2019, 5, 2326.

[16] D. Lin, Y. Liu, Y. Cui, Nat. Nanotechnol. 2017, 12, 194.

[17] W. Xu, J. Wang, F. Ding, X. Chen, E. Nasybulin, Y. Zhang, J.-G. Zhang, Energy Environ. Sci. 2014, 7, 2513.

[18] K. Nie, Y. Hong, J. Qiu, Q. Li, X. Yu, H. Li, L. Chen, Front. Chem. 2018, 6, 616.

[19] L. Xu, S. Tang, Y. Cheng, K. Wang, J. Liang, Y.-C. Cao, F. Wei, L. Mai, Joule 2018, 2, 1991.

[20] R. Koervera, I. Dursuna, T. Leichtweißb, C. Dietricha, W. Zhanga, J. Bindera, P. Hartmannc, W. G. Zeier, J. Janek, Chem. Mater. 2017, 29, 5574.

[21] M. Ebadi, C. Marchiori, J. Mindemark, D. Brandell, C. M. Araujo, J. Mater. Chem. A 2019, 7, 8394.

[22] K. J. Kim, M. Balaish, M. Wadaguchi, L. Kong, J. L. M. Rupp, Adv. Energy Mater. 2020, 11, 2002689.

[23] X. Fang, Y. He, X. Fan, D. Zhang, H. Hu, Polymers 2021, 13, 8.

[24] G. Bucci, T. Swamy, Y. M. Chiang, W. C. Carter, J. Mater. Chem. A 2017, 5, 19422.

[25] K. Daems, P. Yadav, K. Dermenci, J. V. Mierlo, M. Bereciba, Renew. Sustain. Energy Rev. 2024, 191, 114136.

[26] N. Boaretto, I. Garbayo, S. Valiyaveettil-SobhanRaj, A. Quintela, C. Li, M. Casas-Cabanas, F. Aguesse, J. Power Sources 2021, 502, 229919.

[27] Y. Xiao, Y. Wang, S.-H. Bo, J. C. Kim, L. J. Miara, G. Ceder, Nat. Rev. Mater. 2020, 5, 105.

[28] Y. He, S. Li, S. Zhou, H. Hu, Polymers 2020, 12, 9.

[29] H. S. Kouhestani, X. Yi, G. Qi, X. Liu, R. Wang, Y. Gao, X. Yu, L. Liu, Energies 2022, 15, 18.

[30] D. Bistri, A. Afshar, C. V. D. Leo, Meccanica 2021, 56, 1523.

[31] S. Shang, Z. Chen, F. Wang, J. Phys. D Appl. Phys. 2022, 55, 20.

[32] S. Lou, Q. Liu, F. Zhang, Q. Liu, Z. Yu, T. Mu, Y. Zhao, J. Borovilas, Y. Chen, M. Ge, X. Xiao, W.-K. Lee, G. Yin, Y. Yang, X. Sun, J. Wang, Nat. Commun. 2020, 11, 5700.

[33] Y. Miao, P. Hynan, A. von Jouanne, A. Yokochi, Energies 2019, 12, 1074.

[34] M. Malik, K. H. Chan, G. Azimi, Mater. Today Energy 2022, 28, 101066.

[35] L. Li, Y. Deng, G. Chen, J. Energy Chem. 2020, 50, 154.

[36] X. Ao, X. Wang, J. Tan, S. Zhang, C. Su, L. D. M. Tang, Z. W. B. Tian, H. Wang, Nano Energy 2021, 79, 105475.

[37] M. Lechartier, L. Porcarelli, H. Zhu, M. Forsyth, A. Gu'eguen, L. Castro, D. Mecerreyes, Mater. Adv 2022, 3, 1139.

[38] L. Han, M. L. Lehmann, J. Zhu, T. Liu, Z. Zhou, X. Tang, C.-T. Heish, A. P. Sokolov, P. Cao, X. C. Chen, T. Saito, Front. Energy Res. 2020, 8, 202.

[39] L. Bekaert, S. Akatsuka, N. Tanibata, F. D. Proft, A. Hubin, M. H. Mamme, M. Nakayama, J. Phys. Chem. 2023, 127, 8503.

[40] M. Liu, D. Zhou, Y.-B. He, Y. Fu, X. Qin, C. Miao, H. Du, B. Li, Q.-H. Yang, Z. Lin, T. Zhao, F. Kang, Nano Energy 2016, 22, 278.

[41] P. Ding, Z. Lin, X. Guo, L. Wu, Y. Wang, H. Guo, L. Li, H. Yu, Mater. Today 2021, 51, 449.

[42] C. Yu, S. Ganapathy, E. R. V. Eck, H. Wang, S. Basak, Z. Li, M. Wagemaker, Nat. Commun. 2017, 8, 1086.

[43] M.-C. Pang, K. Yang, R. Brugge, T. Zhang, X. Liu, F. Pan, S. Yang, A. Aguadero, B. Wu, M. Marinescu, H. Wang, G. J. Offer, Mater. Today 2021, 49, 145.

[44] E. G. Lomeli, B. Ransom, A. Ramdas, D. Jost, B. Moritz, A. D. Sendek, E. J. Reed, T. P. Devereaux, ACS Appl. Mater. Interfaces 2024, 16, 51584.

[45] L. Bekaert, A. Raj, J.-F. Gohy, A. Hubin, F. D. Proft, M. H. Mamme, J. Phys. Chem. 2022, 126, 8227.

[46] Y. You, X. Liang, P. Wang, Y. Wang, W. Liu, B. Liu, B. Liu, Z. Sun, W. Hu, N. Zhang, Macromol. Mater. Eng. 2021, 307, 2100791.

[47] X. Shen, H. Hua, H. Li, R. Li, T. Hu, D. Wu, P. Zhang, J. Zhao, Polymer 2020, 201, 122568.

[48] A. Taborosi, H. Shiiba, M. Koyama, N. Zettsu, ACS Omega 2024, 9, 42116.

[49] W. D. Richards, L. J. Miara, Y. Wang, J. C. Kim, G. Ceder, Chem. Mater. 2015, 28, 1266.

[50] P. J. Kwon, C. Juarez-Yescas, H. Jeong, S. Moradi, E. Gao, D. Lawrence, B. Zahiri, P. V. Braun, ACS Energy Lett. 2024, 9, 4746.

[51] T. Toma, R. Maezono, K. Hongo, ACS Appl. Energy Mater. 2020, 3, 4078.

[52] G. Wan, T. P. Pollard, L. Ma, M. A. Schroeder, C.-C. Chen, Z. Zhu, Z. Zhang, C.-J. Sun, J. Cai, H. L. Thaman, A. Vailionis, H. Li, S. Kelly, Z. Feng, J. Franklin, S. P. Harvey, Y. Zhang, Y. Du, Z. Chen, C. J. Tassone, H.-G. Steinrück, K. Xu, O. Borodin, M. F. Toney, Science 2024, 385, 1230.

[53] S. E. Moutchou, H. Aziam, M. Mansori, I. Saadoune, Mater. Today Proc. 2022, 51, A1.

[54] Z. Cui, A. Manthiram, Angew. Chem. Int. Ed. 2023, 62, 43.

[55] L.-T. Wu, E. K. W. Andersson, M. Hahlin, J. Mindemark, D. Brandell, J.-C. Jiang, Sci. Rep. 2023, 13, 9060.

[56] P. Siachouli, K. S. Karadima, V. G. Mavrantzas, S. N. Pandis, Soft Matter 2024, 20, 4783.

[57] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. J. Montgomery, J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian 16 Revision C.01, Gaussian Inc., Wallingford, CT 2016.

[58] X. Lu, N. Zhang, M. Jahn, W. Pfleging, H. J. Seifert, Appl. Sci. 2019, 9, 3671.

[59] H. Gupta, R. K. Singh, ChemElectroChem 2020, 7, 3597.

[60] G. Kresse, J. Hafner, Phys. Rev. B 1993, 47, 558.

[61] G. Kresse, J. Furthmüller, Comput. Mater. Sci. 1996, 6, 15.

[62] G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169.

[63] G. Kresse, D. Joubert, Phys. Rev. 1999, 59, 1758.

[64] S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.

[65] K. Momma, F. Izumi, J. Appl. Crystallogr. 2011, 4, 1272.

[66] A. Stukowski, Model. Simul. Mater. Sci. Eng. 2010, 18, 015012.

[67] W. Humphrey, R. Dalke, K. Schulten, J. Mol. Graph. 1996, 14, 33.

[68] N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, O. Beckstein, J. Comput. Chem. 2011, 32, 2319.

[69] R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, J. Domański, D. Dotson, S. Buchoux, I. Kenney, O. Beckstein, in Proc. 15th Python Sci. Conf., Austin, TX 2016, pp. 98–105.

[70] G. Henkelman, A. Arnaldsson, H. Jónsson, Comput. Mater. Sci. 2006, 36, 354.

[71] E. Sanville, S. D. Kenny, R. Smith, G. Henkelman, J. Comput. Chem. 2007, 28, 899.

[72] W. Tang, E. Sanville, G. Henkelman, J. Phys. Condens. Matter 2009, 21, 084204.

[73] M. Yu, D. R. Trinkle, J. Chem. Phys. 2011, 134, 064111.

RIGHTS & PERMISSIONS

2025 The Author(s). Energy & Environmental Materials published by John Wiley & Sons Australia, Ltd on behalf of Zhengzhou University.