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The formation of secondary phases in the porous electrodes is a severe mechanism affecting the lifetime of solid oxide fuel cells (SOFC). It can occur via various chemical mechanisms and it has a significant influence on cell performance due to pore clogging and deactivation of active surfaces and triple-phase boundary (TPB). We present a modeling and simulation study of nickel oxide formation (reoxidation) and carbon formation (coking) within the SOFC anode. We use a 2D continuum model based on a multi-phase framework [Neidhardt et al., J. Electrochem. Soc., 159, 9 (2012)] that allows the introduction of arbitrary solid phases (here: Ni, YSZ, NiO, Carbon) plus gas phase. Reactions between the bulk phases are modeled via interface-adsorbed species and are described by an elementary kinetic approach. Published experimental data are used for parameterization and validation. Simulations allow the prediction of cell performance under critical operation conditions, like (i) a non-fuel operation test, where NiO formation is taking place (Figure 1a), or (ii) an open circuit voltage (OCV) stability test under hydrocarbon atmosphere, where solid carbon is formed (Figure 1b). Results are applied for enhanced interpretation of experimental data and for prediction of safe operation conditions.
The lifetime and performance of solid-oxide fuel cells (SOFC) and electrolyzer cells (SOEC) can be significantly degraded by oxidation of nickel within the electrode and support structures. This paper documents a detailed computational model describing nickel oxide (NiO) formation as a growing film layer on top of the nickel phase in Ni/YSZ composite electrodes. The model assumes that the oxidation rate is controlled by transport of ions across the film (Wagner's theory). The computational model, which is implemented in a two-dimensional continuum framework, facilitates the investigation of alternative chemical reaction and transport mechanisms. Model predictions agree well with a literature experimental measurement of oxidation-layer growth. In addition to providing insight in interpreting experimental observations, the model provides a quantitative predictive capability for improving electrode design and controlling operating conditions.
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.
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.