Computational modelling of materials for fuel cells

This project will use computational modelling, typically classical and first-principles molecular dynamics simulations to investigate materials for solid oxide fuel cells. These techniques provide information about the structure and properties of the material at the atomic scale. Since ionic transport is crucial for these materials, we will characterise candidate materials in terms of their atomic structure and ionic transport. In particular, this project will focus on the role of structural disorder in the materials and how this affects the transport properties. We will make extensive use of high-performance computing, both at the national and university levels.

The overall aim is to understand the chemistry and transport of candidate materials for fuel cell applications and use this atomic-level understanding to design improved fuel cell materials.