Multi-Scale First-Principles Modeling of Three-Phase System of Polymer Electrolyte Membrane Fuel Cell

Abstract

The three-phase system consisting of Nafion, graphite and platinum in the presence of water is studied using molecule dynamics simulation. The force fields describing the molecular interaction between the components in the system are developed to reproduce the energies calculated from density functional theory modeling. The configuration of such complicated three-phase system is predicted through MD simulations. The nanophasesegregation and transport properties are investigated from the equilibrium state. The coverage of the electrolyte on the platinum surface and the dissolution of oxygen are analyzed.

Unraveling the Influence of Nafion Content on the Performance of Proton-Exchange Membrane Fuel Cells from the Perspective of Triple-Phase Boundary

“…The performance could reach the highest value in an appropriate range, indicating that the structure of the TPBs in PEMFC is significantly relevant to Nafion content. To more deeply understand the relation between TPB conformation and adsorbed Nafion content, which thereby plays a key role in controlling PEMFC performance, a comprehensive study based on MD and MC simulations was performed based on the most commonly used Nafion-graphite-Pt triple-phase system model. ,, …”

“…However, the structure of the model system used experimentally is often too complex, and the structure of the catalysts used may change during the reaction, making the measured results difficult to interpret. − On the other hand, molecular simulation has some advantages rather than experiments in this regard, which can greatly simplify the structure of the model system and accurately describe the intermolecular interactions. Thus, molecular dynamics (MD) simulation could be a promising tool to study the exact morphology and structure–activity relationship of TPBs at the molecular level . Jimenez-Garcia et.…”