Electrochemical dynamics in hybrid graphite–carbon electrodes

Simulating electrochemical processes in electrode microstructures is a challenging task. One major issue is the time-consuming process of generating mesh conforming to complex electrode microstructures. Conversely, the governing equations can be solved on a non-conforming grid if formulated in a diffuse-interface description. Here, we briefly present the smoothed boundary method formulated electrochemical equations and the simulations of hybrid graphite–hard carbon electrodes on a regular Cartesian grid. The simulations reveal an interesting two-stage lithiation process of the hybrid electrode and show that the hybrid electrode has a lower chance of Li plating than a pure graphite electrode. Graphical abstract

[1]  A. Latz,et al.  Beneficial Effects of Three-Dimensional Structured Electrodes for the Fast Charging of Lithium-Ion Batteries , 2021, ACS Applied Energy Materials.

[2]  T. Gao,et al.  Interplay of Lithium Intercalation and Plating on a Single Graphite Particle , 2021, Joule.

[3]  N. Dasgupta,et al.  Enabling 6C Fast Charging of Li‐Ion Batteries with Graphite/Hard Carbon Hybrid Anodes , 2020, Advanced Energy Materials.

[4]  Hui-Chia Yu,et al.  Simulation of the diffusional impedance and application to the characterization of electrodes with complex microstructures , 2020 .

[5]  Alejandro A. Franco,et al.  4D-resolved physical model for Electrochemical Impedance Spectroscopy of Li(Ni1-x-yMnxCoy)O2-based cathodes in symmetric cells: Consequences in tortuosity calculations , 2020 .

[6]  O. A. Oviedo,et al.  Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system , 2020 .

[7]  John Lowengrub,et al.  Higher-order accurate diffuse-domain methods for partial differential equations with Dirichlet boundary conditions in complex, evolving geometries , 2018, J. Comput. Phys..

[8]  Fei Meng,et al.  Two-dimensional lithium diffusion behavior and probable hybrid phase transformation kinetics in olivine lithium iron phosphate , 2017, Nature Communications.

[9]  Chaoyang Wang,et al.  Modeling of lithium plating induced aging of lithium-ion batteries: Transition from linear to nonlinear aging , 2017 .

[10]  Angel Stanoev,et al.  Spatial cycles mediated by UNC119 solubilisation maintain Src family kinases plasma membrane localisation , 2017, Nature Communications.

[11]  M. Bazant,et al.  Li Intercalation into Graphite: Direct Optical Imaging and Cahn-Hilliard Reaction Dynamics. , 2016, The journal of physical chemistry letters.

[12]  K. Schladitz,et al.  Multiscale simulation process and application to additives in porous composite battery electrodes , 2015 .

[13]  Moses Ender,et al.  Anode microstructures from high-energy and high-power lithium-ion cylindrical cells obtained by X-ray nano-tomography , 2014 .

[14]  G. Ceder,et al.  Architecture Dependence on the Dynamics of Nano-LiFePO4 Electrodes , 2014 .

[15]  Nigel P. Brandon,et al.  Image based modelling of microstructural heterogeneity in LiFePO4 electrodes for Li-ion batteries , 2014 .

[16]  Martin Z. Bazant,et al.  Particle-Level Modeling of the Charge-Discharge Behavior of Nanoparticulate Phase-Separating Li-Ion Battery Electrodes , 2013, 1309.6495.

[17]  Daniel A. Cogswell,et al.  Theory of coherent nucleation in phase-separating nanoparticles. , 2013, Nano letters.

[18]  Robert J. Kee,et al.  Effects of three-dimensional cathode microstructure on the performance of lithium-ion battery cathodes , 2013 .

[19]  Milo R. Dorr,et al.  Anisotropic Phase Boundary Morphology in Nanoscale Olivine Electrode Particles , 2011 .

[20]  T. Pollock,et al.  Modeling fluid flow in three-dimensional single crystal dendritic structures , 2010 .

[21]  Hui-Chia Yu,et al.  Extended smoothed boundary method for solving partial differential equations with general boundary conditions on complex boundaries , 2009, 1107.5341.

[22]  Xiangrong Li,et al.  SOLVING PDES IN COMPLEX GEOMETRIES: A DIFFUSE DOMAIN APPROACH. , 2009, Communications in mathematical sciences.

[23]  Ann Marie Sastry,et al.  Mesoscale Modeling of a Li-Ion Polymer Cell , 2007 .

[24]  Venkat Srinivasan,et al.  Discharge Model for the Lithium Iron-Phosphate Electrode , 2004 .

[25]  F. Fenton,et al.  Spectral Methods for Partial Differential Equations in Irregular Domains: The Spectral Smoothed Boundary Method , 2004, SIAM J. Sci. Comput..

[26]  G. Ceder,et al.  Kinetics of Nanoparticle Interactions in Battery Electrodes , 2015 .

[27]  V. Schmidt,et al.  Investigation of the Electrochemical Active Surface Area and Lithium Diffusion in Graphite Anodes by a Novel OsO 4 Staining Method , 2015 .

[28]  G. Ceder,et al.  Effect of a Size-Dependent Equilibrium Potential on Nano-LiFePO4 Particle Interactions , 2015 .

[29]  Victor E. Brunini,et al.  A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes , 2014 .

[30]  J. Newman,et al.  Porous‐electrode theory with battery applications , 1975 .