An active learning approach to model solid-electrolyte interphase formation in Li-ion batteries

文献情報

出版日 2023-12-19

DOI 10.1039/D3TA06054C

インパクトファクター 12.732

著者

Mohammad Soleymanibrojeni, Celso Ricardo Caldeira Rego, Meysam Esmaeilpour, Wolfgang Wenzel

原文を見る

要旨

Li-ion batteries store electrical energy by electrochemically reducing Li ions from a liquid electrolyte in a graphitic electrode. During these reactions, electrolytic species in contact with the electrode particles form a solid-electrolyte interphase (SEI), a layer between the electrode and electrolyte. This interphase allows the exchange of Li ions between the electrode and electrolyte while blocking electron transfer, affecting the performance and life of the battery. A network of reactions in a small region determines the final structure of this interphase. This complex problem has been studied using different multi-scale computational approaches. However, it is challenging to obtain a comprehensive characterization of these models in connection with the effects of model parameters on the output, due to the computational costs. In this work, we propose an active learning workflow coupled with a kinetic Monte Carlo (kMC) model for formation of a SEI as a function of reaction barriers including electrochemical, diffusion, and aggregation reactions. This workflow begins by receiving an initial database from a design-of-experiment approach to train an initial Gaussian process classification model. By iterative training of this model in the proposed workflow, we gradually extended the model's validity over a larger subset of reaction barriers. In this workflow, we took advantage of statistical tools to reduce the uncertainty of the model. The trained model is used to study the features of the reaction barriers in the formation of a SEI, which allows us to obtain a new and unique perspective on the reactions that control the formation of a SEI.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment