The race to develop sustainable, environmentally friendly, and cost effective forms of energy production is central to many research projects today. Proton Exchange Membrane Fuel cells (PEM-FC) produce electricity with minimal environmental impact, as the only product is water. The efficiency of PEM-FC’s is limited by the kinetics of the oxygen reduction reaction (ORR) (O2 + 4e- = 2O-) due to the strength of the O=O bond. Platinum clusters are typically used as a catalyst for the ORR. To assess the effectiveness of group-10 metal clusters to weaken O=O bonds, computational modeling simulations have been carried out. The length of the O=O bond has been measured with oxygen attached to different sites on the cluster. Platinum, palladium, and nickel-3/5/7/9/13 atom nanoparticles were built using Material Studio and evaluated using density functional theory on VASP. The principal findings show that platinum is the most efficient catalyst to lengthen the O2 bond, especially at larger sizes, though the other group-10 metals exhibit similar properties when compared with their same-size counterparts.

Computational studies of oxygen bond lengthening with group-10 metal clusters

253rd National Meeting (2017)

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