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Multi-phase management is crucial for performance and durability of electrochemical cells such as batteries and fuel cells. In this paper we present a generic framework for describing the two-dimensional spatiotemporal evolution of gaseous, liquid and solid phases, as well as their interdependence with interfacial (electro-)chemistry and microstructure in a continuum description. The modeling domain consists of up to seven layers (current collectors, channels, electrodes, separator/membrane), each of which can consist of an arbitrary number of bulk phases (gas, liquid, solid) and connecting interfaces (two-phase or multi-phase boundaries). Bulk and interfacial chemistry is described using global or elementary kinetic reactions. Multi-phase management is coupled to chemistry and to mass and charge transport within bulk phases. The functionality and flexibility of this framework is demonstrated using four application areas in the context of post-lithium-ion batteries and fuel cells, that is, lithium-sulfur (Li-S) cells, lithium-oxygen (Li-O) cells, solid oxide fuel cells (SOFC) and polymer electrolyte membrane fuel cells (PEFC). The results are compared to models available in literature and properties of the generic framework are discussed.
The durability of polymer electrolyte membrane fuel cells (PEMFC) is governed by a nonlinear coupling between system demand, component behavior, and physicochemical degradation mechanisms, occurring on timescales from the sub-second to the thousand-hour. We present a simulation methodology for assessing performance and durability of a PEMFC under automotive driving cycles. The simulation framework consists of (a) a fuel cell car model converting velocity to cell power demand, (b) a 2D multiphysics cell model, (c) a flexible degradation library template that can accommodate physically-based component-wise degradation mechanisms, and (d) a time-upscaling methodology for extrapolating degradation during a representative load cycle to multiple cycles. The computational framework describes three different time scales, (1) sub-second timescale of electrochemistry, (2) minute-timescale of driving cycles, and (3) thousand-hour-timescale of cell ageing. We demonstrate an exemplary PEMFC durability analysis due to membrane degradation under a highly transient loading of the New European Driving Cycle (NEDC).
The DMFC is a promising option for backup power systems and for the power supply of portable devices. However, from the modeling point of view liquid-feed DMFC are challenging systems due to the complex electrochemistry, the inherent two-phase transport and the effect of methanol crossover. In this paper we present a physical 1D cell model to describe the relevant processes for DMFC performance ranging from electrochemistry on the surface of the catalyst up to transport on the cell level. A two-phase flow model is implemented describing the transport in gas diffusion layer and catalyst layer at the anode side. Electrochemistry is described by elementary steps for the reactions occurring at anode and cathode, including adsorbed intermediate species on the platinum and ruthenium surfaces. Furthermore, a detailed membrane model including methanol crossover is employed. The model is validated using polarization curves, methanol crossover measurements and impedance spectra. It permits to analyze both steady-state and transient behavior with a high level of predictive capabilities. Steady-state simulations are used to investigate the open circuit voltage as well as the overpotentials of anode, cathode and electrolyte. Finally, the transient behavior after current interruption is studied in detail.
n this work a mathematical model for describing the performance of lithium-ion battery electrodes consisting of porous active material particles is presented. The model represents an extension of the Newman-type model, accounting for the agglomerate structure of the active material particles, here Li(Ni1/3Co1/3Mn1/3)O2 (NCM) and Li(Ni1/3Co1/3Al1/3)O2 (NCA). To this goal, an additional pore space is introduced on the active material level. The space is filled with electrolyte and a charge-transfer reaction takes place at the liquid-solid interface within the porous active material particles. Volume-averaging techniques are used to derive the model equations. A local Thiele modulus is defined and provides an insight into the potentially limiting factors on the active material level. The introduction of a liquid-phase ion transport within the active material reduces the overall transport losses, while the additional active surface area within the agglomerate lowers the charge-transfer resistance. As a consequence, calculated discharge capacities are higher for particles modeled as agglomerates. This finding is more pronounced in the case of high C-rates
Nickel cobalt aluminum oxide (NCA) based lithium-ion battery electrodes exhibit a distinct asymmetry in discharge/charge behavior towards high bulk stoichiometry (low state of charge). We show that basic electrochemical relationships, that is, the Nernst equation and the Butler-Volmer equation, are able to reproduce this behavior when a two-step reaction mechanism is assumed. The two-step mechanism consists of (1) lithium-ion adsorption from the electrolyte onto the active material particle surface under electron transfer, and (2) intercalation of surface-adsorbed lithium atoms into the bulk material. The asymmetry of experimental half-cell data of an NCA electrode cycled at 0.1 C-rate can be quantitatively reproduced with this simple model. The model parameters show two alternative solutions, predicting either a saturated (highly-covered) or a depleted surface for high bulk lithiation.
Seven cell design concepts for aqueous (alkaline) lithium–oxygen batteries are investigated using a multi-physics continuum model for predicting cell behavior and performance in terms of the specific energy and specific power. Two different silver-based cathode designs (a gas diffusion electrode and a flooded cathode) and three different separator designs (a porous separator, a stirred separator chamber, and a redox-flow separator) are compared. Cathode and separator thicknesses are varied over a wide range (50 μm–20 mm) in order to identify optimum configurations. All designs show a considerable capacity-rate effect due to spatiotemporally inhomogeneous precipitation of solid discharge product LiOH·H2O. In addition, a cell design with flooded cathode and redox-flow separator including oxygen uptake within the external tank is suggested. For this design, the model predicts specific power up to 33 W/kg and specific energy up to 570 Wh/kg (gravimetric values of discharged cell including all cell components and catholyte except housing and piping).