Simulation and Mathematical Modeling of Unsupported Pt Nanoparticles for Fuel Cell Electrocatalysis

Polymer Electrolyte Fuel Cells (PEFC) are under intense research as highly efficient and clean power sources for transportation and portable applications. The Cathode Catalyst Layer (CCL) of PEFC, usually formed by carbon supported Pt-based catalyst, is considered as the most critical component. It involves all processes relevant to fuel cell operation. Cost and abundance of Pt is the major challenge for the commercialization of PEFC technology. Recent results in experiment and modeling indicate that catalyst activity and utilization could be improved by substantial factors. The fundamental understanding of supported catalyst systems is required to establish links between fabrication, structure formation, performance, and degradation that could lever such improvements. In order to gain insight into structural effects of the catalyst-substrate system, this project employs the Density Function Theory (DFT) as well as the relatively new variant of Orbital-Free DFT. We will relate particle size and surface morphology to electronic structure effects and interactions of supported catalyst systems. The result will contribute to physical models for structure formation, electrokinetic performance, and structural degradation in CCL of PEFC.

Liya Wang
Faculty Supervisor: 
Dr. Michael Eikerling
British Columbia