Thermodynamic cartography and structure/property mapping of commercial platinum catalysts

The development of the next generation of nanosized heterogeneous catalysts requires precise control of the size, shape, and structure of individual components in a variety of chemical environments. Recent reports show that the density of catalytically active defects on Pt nanoparticles is intrinsically linked to performance, such as edges, corners, steps, and kinks, which may be introduced postsynthesis. To optimize the synthesis of nanoparticles decorated by these defects and to understand the structural stability of the final product, multiscale thermodynamic modeling has been used to predict the size and temperature dependence of these steps and to show how this directly relates to catalytic reactivity. The results show that relatively modest annealing can promote the formations of surface steps and kinks and can more than double the reactivity of particles at industrially relevant sizes.