Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions.

Using density functional theory calculations, a set of candidate nanoparticle catalysts are identified based on reactivity descriptors and segregation energies for the oxygen reduction and hydrogen evolution reactions. Trends in the data were identified by screening over 700 core@shell 2 nm transition metal nanoparticles for each reaction. High activity was found for nanoparticles with noble metal shells and a variety of core metals for both reactions. By screening for activity and stability, we obtain a set of interesting bimetallic catalysts, including cases that have reduced noble metal loadings and a higher predicted activity as compared to monometallic Pt nanoparticles.