Computational Modelling Group

Peter Cherry

Postgraduate Research Student
Chemistry (FNES)
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Proton Exchange Membrane Fuel Cells (PEMFCs) are an environmentally friendly alternative to fossil fuel based sources of energy. However, the high cost of the platinum nanoparticle catalysts they require has prevented them from becoming economically viable. I am currently using ab initio methods to investigate the reactions which occur on the surface of these nanoparticles, with the aim of gaining insights which can inform catalyst design.

Two reactions of particular interest are the adsorption of oxygen and hydroxyls on the platinum surface. Accurate description of these reactions necessitates the use of quantum theory, but such a precise description is computationally expensive, and new techniques must be developed. Foremost amongst these is ONETEP; a density functional theory (DFT) based programme, which utilises the "near-sightedness" of electronic matter to reduce the computational cost of such calculations. However, the assumption of "near-sightedness" is often not valid when dealing with metallic systems, and my present work focuses on dealing with this issue.

Working with...

Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)