Physical Modeling of Materials for PEFCs: A Balancing Act of Water and Complex Morphologies

doi:10.1201/9781439806661-11

Cited by 2 publications

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References 206 publications

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“…In addition, the proton conductivity due to proton transfer in the membrane was analyzed [110,111,112,113,114,115,116,117,118]. Physical properties, such as morphology, of membrane were also analyzed [119,120,121,122,123,124,125]. These theoretical results found that the proton dissociation from the membrane depends on the number of water molecules around the sulfonic acid, which is the end group of the PFSA side chain.…”

Section: Chemical Degradation Mechanism Studied By Theoretical Metmentioning

confidence: 99%

A Review of Molecular-Level Mechanism of Membrane Degradation in the Polymer Electrolyte Fuel Cell

Ishimoto

Koyama

2012

Membranes

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Chemical degradation of perfluorosulfonic acid (PFSA) membrane is one of the most serious problems for stable and long-term operations of the polymer electrolyte fuel cell (PEFC). The chemical degradation is caused by the chemical reaction between the PFSA membrane and chemical species such as free radicals. Although chemical degradation of the PFSA membrane has been studied by various experimental techniques, the mechanism of chemical degradation relies much on speculations from ex-situ observations. Recent activities applying theoretical methods such as density functional theory, in situ experimental observation, and mechanistic study by using simplified model compound systems have led to gradual clarification of the atomistic details of the chemical degradation mechanism. In this review paper, we summarize recent reports on the chemical degradation mechanism of the PFSA membrane from an atomistic point of view.

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Section: Chemical Degradation Mechanism Studied By Theoretical Metmentioning

confidence: 99%

A Review of Molecular-Level Mechanism of Membrane Degradation in the Polymer Electrolyte Fuel Cell

Ishimoto

Koyama

2012

Membranes

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“…[46][47][48][49] Because of computational limitations, full atomistic models are not able to probe the random morphology of these systems. However, as demonstrated by these simulations and applications to other random composite media, mesoscale models are computationally feasible to capture the morphology.…”

Section: F60mentioning

confidence: 99%

A Multiparadigm Modeling Investigation of Membrane Chemical Degradation in PEM Fuel Cells

Quiroga

Malek

Franco

2015

J. Electrochem. Soc.

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We report a multi-paradigm model of the membrane chemical degradation in Polymer Electrolyte Membrane Fuel Cells (PEMFCs), by combining Coarse-Grained Molecular Dynamics (CGMD) and a multiscale cell performance model. CGMD is used to generate structural databases that relate the amount of detached (degraded) ionomer sidechains with the water content and the resulting PEM meso-microporous structure. The multiscale cell performance model describes the electrochemical reactions and transport mechanisms occuring in the electrodes from an on-the-fly coupling between Kinetic Monte Carlo (KMC) sub-models parametrized with Density Functional Theory (DFT) data and (partial differential equations-based) continuum sub-models. Furthermore, the performance model includes a kinetic PEM degradation sub-model which integrates the CGMD database. The cell model also predicts the instantaneous PEM sidechain content and conductivity evolution at each time step. The coupling of these diverse modeling paradigms allows one to describe the feedback between the instantaneous cell performance and the intrinsic membrane degradation processes. This provides detailed insights on the membrane degradation (sidechain detachment as well as water reorganization within the PEM) during cell operation. This novel modeling approach opens interesting perspectives in engineering practice to predict materials degradation and durability as a function of the initial chemical composition and structural properties in electrochemical energy conversion and storage devices. From the second half of the twentieth century, Polymer Electrolyte Membrane Fuel Cells (PEMFCs) have attracted much attention due to their potential as a clean power source for vehicles traction. Market introduction of FC vehicles is being recognized of highest priority in many developed countries due to their impact on the reduction of energy consumption and greenhouse gas emissions. However, PEMFC technologies have not yet reached all the requirements to be competitive, in particular regarding their high production cost of Membrane Electrode Assemblies and their low durability.Indeed, meso/micro-structural degradation leading to the PEMFC components aging is attributed to several complex physicochemical mechanisms not yet completely understood. The associated components meso/micro-structural changes translate into irreversible longterm cell power degradation.1-3 For instance, dissolution and redistribution of the catalyst reduces the specific catalyst surface area and the electrochemical activity. The corrosion of the catalyst carbon-support and loss or decrease of the hydrophobicity caused by an alteration of the Polytetrafluoroethylene in Catalyst Layers (CLs), Microporous Layers and Gas Diffusion Layers also affect the water management in the cell and thus the electrochemical performance.Regarding the polymer electrolyte in PEMFCs, a large number of materials has been tested, including sulfonated hydrocarbon polymers, phosphoric acid doped polybenzimidazole, polymer-inorganic composit...

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Physical Modeling of Materials for PEFCs: A Balancing Act of Water and Complex Morphologies

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Cited by 2 publications

References 206 publications

A Review of Molecular-Level Mechanism of Membrane Degradation in the Polymer Electrolyte Fuel Cell

A Review of Molecular-Level Mechanism of Membrane Degradation in the Polymer Electrolyte Fuel Cell

A Multiparadigm Modeling Investigation of Membrane Chemical Degradation in PEM Fuel Cells

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