In light of concerns over a limited supply of fossil fuels and climate change associated with burning such fuels, emphasis has been placed on the research of sustainable and economically advantageous forms of energy. Of particular interest is the Proton-exchange membrane fuel cell (PEMFC), which generates electricity without producing harmful greenhouse gases. However, the limited commercial use of fuel cells is due to poor kinetics of the reduction of the O2 molecule (the oxygen reduction reaction, ORR) even on expensive catalysts such as platinum. The focus of this work is to gather information regarding trends in activation energy and O–O bond length on a variety of 55-atom core@shell molecules, M13@Pt42 (where M is a number of Period 4-6 transition metals), with the use of computational molecular modeling. We have found that O2 bound to the central Pt atom and a corner site on the (111) surface with a Ni or Co core produces a favorable activation energy plot with activation energies less than that of Pt. Future work involves broadening the core metals with particular attention to Period 9-11 metals.

Computational studies of the O2 binding energy and activation energy of O2 dissociation over M13@Pt42 nanoparticle catalysts

255th National Meeting (2018)

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