Project title:
Computational Design of Electrocatalysts for the Oxygen Reduction Reaction
Project description:
Fossil fuel combustion has been linked to anthropogenic global warming and pollution in form of NOx gases and particulate matter giving rise to requirement of technologies for more environmental friendly energy conversion. One such technology is the polymer electrolyte membrane fuel cell (PEMFC), where a fuel such as methanol or hydrogen is oxidized at the anode and oxygen is reduced to water at the cathode. Commercial PEMFC currently use expensive platinum-based catalysts at the anode and cathode limiting its widespread adaptation. Some of the alternatives include catalysts based on iron or cobalt in nitrogen doped graphitic cathodes, tantalum oxides and (oxy)nitrides, as well as dichalcogenides. The current research project aims at using atomic scale simulations based on density functional theory to assess oxynitrides and dichalcogenides as stable, active and selective catalysts for the oxygen reduction reaction.
suksi@dtu.dk