Modelado computacional de materiales anódicos para baterías de ion-litio

Paola Michelle Garcia-Arias; Samantha Nereyda Benítez-Suarez; Jassiel Rolando Rodríguez-Barrera; Balter Trujillo-Navarrete

Autores/as

Paola Michelle García Arias Tecnológico Nacional de México https://orcid.org/0009-0007-5693-1890
Samantha Nereyda Benítez Suarez Tecnológico Nacional de México https://orcid.org/0009-0000-7601-4220
Jassiel Rolando Rodríguez Barrera Centro de Investigación Científica y de Educación Superior de Ensenada https://orcid.org/0000-0002-9881-2917
Balter Trujillo-Navarrete Tecnológico Nacional de México https://orcid.org/0000-0002-0196-1001

Palabras clave:

Ánodo, batería de ion-litio, Modelado y simulación, Sistema multifásico, inserción de iones

Resumen

Este estudio modela computacionalmente la inserción y el transporte de litio (Li⁺) en materiales anódicos para baterías de iones de litio (LIBs), incluyendo grafito, óxido de titanio-litio (LTO), silicio (Si) y óxido de tantalio (Ta₂O₅). Simulando procesos de carga a tasas de 1C y 4C, la investigación busca evaluar y comparar su comportamiento electroquímico para guiar el diseño eficiente de baterías. Los hallazgos clave indican que el Si ofrece la capacidad mayor, pero sufre de estrés interno y distribución heterogénea de Li⁺ a 4C. El grafito proporciona estabilidad a 1C, pero tiene una cinética de difusión limitada. El LTO demuestra un excelente rendimiento a 4C y una distribución uniforme de Li⁺ a pesar de su menor capacidad. El Ta₂O₅ muestra una utilización prometedora, pero requiere optimización. Este enfoque computacional es valioso para comprender el rendimiento de los materiales sin costosas pruebas físicas.

Descargas

Los datos de descargas todavía no están disponibles.

Citas

Alathlawi, H. J., & Hassan, K. F. (2024). Review—Recent advancements in graphene-based electrodes for lithium-ion batteries. ECS Journal of Solid-State Science and Technology, 13, 001001. https://doi.org/10.1149/2162-8777/ad15a7

Chen, L., Li, X., Du, W., Hu, H., Li, G., & Yang, Z. (2023). Tantalum oxide nanosheets/polypropylene composite separator constructing lithium-ion channels for stable lithium metal batteries. Advanced Composites and Hybrid Materials, 12, 1–6. https://doi.org/10.1007/s42114-022-00589-x

COMSOL AB. (2023). COMSOL Multiphysics® (Version 6.2) [Software]. https://www.comsol.com

Fu, R., Zhang, X., Fan, H., Bernardi, D., Jiang, A., Zhang, X., & Xu, R. (2017). Comparison of lithium-ion anode materials using an experimentally verified physics-based electrochemical model. Energies, 10(12), 2174. https://doi.org/10.3390/en10122174

Gonzalez, A., Yu, N.-H., Liu, R.-S., & Liu, R.-S. (2017). Silicon anode design for lithium-ion batteries: Progress and perspectives. The Journal of Physical Chemistry C, 121, 27775–27787. https://doi.org/10.1021/acs.jpcc.7b07793

He, R. (2024). Research progress of carbon-based anode materials for lithium-ion batteries.

Khan, M., Yang, S., Mujahid, A., Faisal, M., Yang, Z., Li, G., Li, J., Shi, X., & Wang, Y. (2024). Innovative solutions for high-performance silicon anodes in lithium-ion batteries: Overcoming challenges and real-world applications. Nano-Micro Letters, 16. https://doi.org/10.1007/s40820-024-01388-3

Kilchert, F., Maxa, S., Latz, A., & Heider, B. (2024). Silicon nanowires as anodes for lithium-ion batteries: Full cell modeling.

Li, Y., Peng, H., & Wang, Y. (2018). Polypropylene/polyethylene multilayer separators with enhanced thermal stability for lithium-ion battery via multilayer coextrusion. Electrochimica Acta, 264, 140–149. https://doi.org/10.1016/j.electacta.2018.01.114

Lin, C., Xu, Y., Chen, F., Lee, M. O., Zhang, H., & Lu, L. (2014). Li₄Ti₅O₁₂-based anode materials with low working potentials, high rate capabilities and high cyclability for high-power lithium-ion batteries: A synergistic effect of doping, incorporating a conductive phase and reducing the particle size. Journal of Materials Chemistry A, 2, 9982–9993. https://doi.org/10.1039/C4TA01163E

Luo, W., Chen, X., Xu, Y., Chen, M., Wang, L., Wang, Q., Li, W., & Yang, J. (2017). Surface and interface engineering of silicon-based anode materials for lithium-ion batteries. Advanced Energy Materials, 7(24).

Nam, H., Shin, W., & Oh, B. C. (2024). Advances in coating materials for silicon-based lithium-ion battery anodes. Energies, 17(19), 4970. https://doi.org/10.3390/en17194970

Nashed, R., Hassan, W. M. I., Ismail, Y., & Allam, N. K. (2013). Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta₂O₅). Physical Chemistry Chemical Physics, 15(5), 1352–1357. https://doi.org/10.1039/c2cp43492j

Obeid, M. M., Liu, J., Shen, Y.-F., & Sun, Q. (2023). Computational design of cation-disordered Li₃Ta₂O₅ with fast ion diffusion dynamics and rich redox chemistry for a high-rate Li-ion battery anode material. Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.3c00198

Priyono, B., Syahrial, A. Z., Subhan, A., Faizah, F., & Gusvianty, A. (2018). Optimizing performance of lithium-ion battery by nano-silicon addition mixed in Li₄Ti₅O₁₂ anode made using mechanochemical-hydrothermal method. Eastern-European Journal of Enterprise Technologies, 6(12), 6–12. https://doi.org/10.15587/1729-4061.2018.151937

Quintero, V. (2021). Baterías de ion litio: Características y aplicaciones. Revista de I+D Tecnológico, 17(1), 1–10.

Reddy, M. V., Subba Rao, G. V., & Chowdari, B. V. R. (2013). Metal oxides and oxysalts as anode materials for Li-ion batteries. Chemical Reviews, 113(7), 5364–5457.

Vyroubal, P., Maxa, J., Kazda, T., & Vondrák, J. (2014). Computational modeling of lithium-ion battery. ECS Transactions, 63(1), 99–110. https://doi.org/10.1149/06301.0099ecst

Wang, F., Wu, L., Ma, C., Su, D., Zhu, Y., & Graetz, J. (2013). Excess lithium storage and charge compensation in nanoscale Li₄₊ₓTi₅O₁₂. Nanotechnology, 24(42), 424006. https://doi.org/10.1088/0957-4484/24/42/424006

Wu, H., & Cui, Y. (2012). Designing nanostructured Si anodes for high energy lithium-ion batteries. Nano Today, 7(5), 414–429.

Xu, X., Takada, K., Fukuda, K., Ohnishi, T., Akatsuka, K., Osada, M., Hang, B. T., Kumagai, K., Sekiguchi, T., & Sasaki, T. (2011). Tantalum oxide nanomesh as self-standing one nanometre thick electrolyte. Energy & Environmental Science, 4(9), 3509–3512. https://doi.org/10.1039/C1EE01389K

Zheng, Z., Zhao, H., Knibbe, R., Kotobuki, M., Zhu, X., Lu, L., Sun, L., & Liu, Z. (2024). Advances and challenges in inorganic lithium solid electrolytes. Chemistry of Inorganic Materials, 4, 100078. https://doi.org/10.1016/j.cinorg.2024.100078