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Modeling and simulation play a key role in analyzing the complex electrochemical behavior of lithium-ion batteries. We present the development of a thermodynamic and kinetic modeling framework for intercalation electrochemistry within the open-source software Cantera. Instead of using equilibrium potentials and single-step Butler-Volmer kinetics, Cantera is based on molar thermodynamic data and mass-action kinetics, providing a physically-based and flexible means for complex reaction pathways. Herein, we introduce a new thermodynamic class for intercalation materials into the open-source software. We discuss the derivation of molar thermodynamic data from experimental half-cell potentials, and provide practical guidelines. We then demonstrate the new class using a single-particle model of a lithium cobalt oxide/graphite lithium-ion cell, implemented in MATLAB. With the present extensions, Cantera provides a platform for the lithium-ion battery modeling community both for consistent thermodynamic and kinetic models and for exchanging the required thermodynamic and kinetic parameters. We provide the full MATLAB code and parameter files as supplementary material to this article.
This article presents the development, parameterization, and experimental validation of a pseudo-three-dimensional (P3D) multiphysics model of a 350 mAh high-power lithium-ion pouch cell with graphite anode and lithium cobalt oxide/lithium nickel cobalt aluminum oxide (LCO/NCA) blend cathode. The model describes transport processes on three different scales: Heat transport on the macroscopic scale (cell), mass and charge transport on the mesoscopic scale (electrode pair), and mass transport on the microscopic scale (active material particles). A generalized description of electrochemistry in blend electrodes is developed, using the open-source software Cantera for calculating species source terms. Very good agreement of model predictions with galvanostatic charge/discharge measurements, electrochemical impedance spectroscopy, and surface temperature measurements is observed over a wide range of operating conditions (0.05C to 10C charge and discharge, 5°C to 35°C). The behavior of internal states (concentrations, potentials, temperatures) is discussed. The blend materials show a complex behavior with both intra-particle and inter-particle non-equilibria during cycling.
Oxidation of the nickel electrode is a severe aging mechanism of solid oxide fuel cells (SOFC) and solid oxide electrolyzer cells (SOEC). This work presents a modeling study of safe operating conditions with respect to nickel oxide formation. Microkinetic reaction mechanisms for thermochemical and electrochemical nickel oxidation are integrated into a 2D multiphase model of an anode‐supported solid oxide cell. Local oxidation propensity can be separated into four regimes. Simulations show that the thermochemical pathway generally dominates the electrochemical pathway. As a consequence, as long as fuel utilization is low, cell operation considerably below electrochemical oxidation limit of 0.704 V is possible without the risk of reoxidation.
In this article the high-temperature behavior of a cylindrical lithium iron phosphate/graphite lithium-ion cell is investigated numerically and experimentally by means of differential scanning calorimetry (DSC), accelerating rate calorimetry (ARC), and external short circuit test (ESC). For the simulations a multi-physics multi-scale (1D+1D+1D) model is used. Assuming a two-step electro-/thermochemical SEI formation mechanism, the model is able to qualitatively reproduce experimental data at temperatures up to approx. 200 °C. Model assumptions and parameters could be evaluated via comparison to experimental results, where the three types of experiments (DSC, ARC, ESC) show complementary sensitivities towards model parameters. The results underline that elevated-temperature experiments can be used to identify parameters of the multi-physics model, which then can be used to understand and interpret high-temperature behavior. The resulting model is able to describe nominal charge/discharge operation behavior, long-term calendaric aging behavior, and short-term high-temperature behavior during extreme events, demonstrating the descriptive and predictive capabilities of physicochemical models.
Model-based analysis of Electrochemical Pressure Impedance Spectroscopy (EPIS) for PEM Fuel Cells
(2019)
Electrochemical impedance spectroscopy (EIS) is a widely-used diagnostic technique to characterize electrochemical processes. It is based on the dynamic analysis of two electrical observables, that is, current and voltage. Electrochemical cells with gaseous reactants or products, in particular fuel cells, offer an additional observable, that is, the gas pressure. The dynamic coupling of current or voltage with gas pressure gives rise to a number of additional impedance definitions, for which we have previously introduced the term electrochemical pressure impedance spectroscopy (EPIS) [1,2]. EPIS shows a particular sensitivity towards transport processes of gas-phase or dissolved species, in particular, diffusion coefficients and transport pathway lengths. It is as such complementary to standard EIS, which is mainly sensitive towards electrochemical processes. First EPIS experiments on PEM fuel cells have recently been shown [3].
We present a detailed modeling and simulation analysis of EPIS of a PEM fuel cell. We use a 1D+1D continuum model of a fuel/air channel pair with GDL and MEA. Backpressure is dynamically varied, and the resulting simulated oscillation in cell voltage is evaluated to yield the ▁Z_( V⁄p_ca ) EPIS signal. Results are obtained for different transport situations of the fuel cell, giving rise to very complex EPIS shapes in the Nyquist plot. This complexity shows the necessity of model-based interpretation of the complex EPIS shapes. Based on the simulation results, specific features in the EPIS spectra can be assigned to different transport domains (gas channel, GDL, membrane water transport).
Die Erfindung betrifft eine Photovoltaik-Stromversorgungsvorrichtung, insbesondere vom öffentlichen Stromnetz unabhängige Photovoltaik-Stromversorgungsvorrichtung, mit einem positiven (204) und einem negativen (206) Lastanschluss für den Anschluss einer elektrischen Last, mit einer Mehrzahl von photovoltaischen Zellen (104) und einer wiederaufladbaren Batterie (5), welche wenigstens zwei in Serie geschaltete Batteriezellen (112) umfasst. Nach der Erfindung sind die photovoltaischen Zellen (104) zu einer der Anzahl der Batteriezellen (112) entsprechenden Anzahl von seriell verbundenen Teilstrings (108) verschaltet und jeder Teilstring (108) ist mit einem positiven Teilstringanschluss mit einem Pluspol und mit einem negativen Teilstringanschluss mit einem Minuspol einer zugeordneten Batteriezelle (112) oder mehreren zugeordneten parallel geschalteten Batteriezellen (112) verbunden. Dabei kann jeder Teilstring (108) zwischen dem positiven und negativen Teilstringanschluss eine maximale Leerlaufspannung erzeugen, die kleiner oder gleich einer vorgegebenen Ladeschlussspannung der zugeordneten Batteriezelle (112) oder der zugeordneten parallel geschalteten Batteriezellen (112) ist. Weiterhin betrifft die Erfindung eine Schaltungsanordnung zum Laden einer wiederaufladbaren Batterie, die zur Realisierung einer derartigen Photovoltaik-Stromversorgungsvorrichtung geeignet ist.
Lithium-ion batteries exhibit a dynamic voltage behaviour depending nonlinearly on current and state of charge. The modelling of lithium-ion batteries is therefore complicated and model parametrisation is often time demanding. Grey-box models combine physical and data-driven modelling to benefit from their respective advantages. Neural ordinary differential equations (NODEs) offer new possibilities for grey-box modelling. Differential equations given by physical laws and NODEs can be combined in a single modelling framework. Here we demonstrate the use of NODEs for grey-box modelling of lithium-ion batteries. A simple equivalent circuit model serves as a basis and represents the physical part of the model. The voltage drop over the resistor–capacitor circuit, including its dependency on current and state of charge, is implemented as a NODE. After training, the grey-box model shows good agreement with experimental full-cycle data and pulse tests on a lithium iron phosphate cell. We test the model against two dynamic load profiles: one consisting of half cycles and one dynamic load profile representing a home-storage system. The dynamic response of the battery is well captured by the model.
The lifetime of a battery is affected by various aging processes happening at the electrode scale and causing capacity and power fade over time. Two of the most critical mechanisms are the deposition of metallic lithium (plating) and the loss of lithium inventory to the solid electrolyte interphase (SEI). These side reactions compete with reversible lithium intercalation at the graphite anode. Here we present a comprehensive physicochemical pseudo-3D aging model for a lithium-ion battery cell, which includes electrochemical reactions for SEI formation on graphite anode, lithium plating, and SEI formation on plated lithium. The thermodynamics of the aging reactions are modeled depending on temperature and ion concentration, and the reactions kinetics are described with an Arrhenius-type rate law. The model includes also the positive feedback of plating on SEI growth, with the presence of plated lithium leading to a higher SEI formation rate compared to the values obtained in its absence at the same operating conditions. The model is thus able to describe cell aging over a wide range of temperatures and C-rates. In particular, it allows to quantify capacity loss due to cycling (here in % per year) as function of operating conditions. This allows the visualization of aging colormaps as function of both temperature and C-rate and the identification of critical operation conditions, a fundamental step for a comprehensive understanding of batteries performance and behavior. For example, the model predicts that at the harshest conditions (< –5 °C, > 3 C), aging is reduced compared to most critical conditions (around 0–5 °C) because the cell cannot be fully charged.
The significant market growth of stationary electrical energy storage systems both for private and commercial applications has raised the question of battery lifetime under practical operation conditions. Here, we present a study of two 8 kWh lithium-ion battery (LIB) systems, each equipped with 14 lithium iron phosphate/graphite (LFP) single cells in different cell configurations. One system was based on a standard configuration with cells connected in series, including a cell-balancing system and a 48 V inverter. The other system featured a novel configuration of two stacks with a parallel connection of seven cells each, no cell-balancing system, and a 4 V inverter. The two systems were operated as part of a microgrid both in continuous cycling mode between 30% and 100% state of charge, and in solar-storage mode with day–night cycling. The aging characteristics in terms of capacity loss and internal resistance change in the cells were determined by disassembling the systems for regular checkups and characterizing the individual cells under well-defined laboratory conditions. As a main result, the two systems showed cell-averaged capacity losses of 18.6% and 21.4% for the serial and parallel configurations, respectively, after 2.5 years of operation with 810 (serial operation) and 881 (parallel operation) cumulated equivalent full cycles. This is significantly higher than the aging of a reference single cell cycled under laboratory conditions at 20 °C, which showed a capacity loss of only 10% after 1000 continuous full cycles.
Lithium-ion batteries exhibit a well-known trade-off between energy and power, which is problematic for electric vehicles which require both high energy during discharge (high driving range) and high power during charge (fast-charge capability). We use two commercial lithium-ion cells (high-energy [HE] and high-power) to parameterize and validate physicochemical pseudo-two-dimensional models. In a systematic virtual design study, we vary electrode thicknesses, cell temperature, and the type of charging protocol. We are able to show that low anode potentials during charge, inducing lithium plating and cell aging, can be effectively avoided either by using high temperatures or by using a constant-current/constant-potential/constant-voltage charge protocol which includes a constant anode potential phase. We introduce and quantify a specific charging power as the ratio of discharged energy (at slow discharge) and required charging time (at a fast charge). This value is shown to exhibit a distinct optimum with respect to electrode thickness. At 35°C, the optimum was achieved using an HE electrode design, yielding 23.8 Wh/(min L) volumetric charging power at 15.2 min charging time (10% to 80% state of charge) and 517 Wh/L discharge energy density. By analyzing the various overpotential contributions, we were able to show that electrolyte transport losses are dominantly responsible for the insufficient charge and discharge performance of cells with very thick electrodes.