Coverage- and Facet-Dependent Multiscale Modeling of O* and H* Adsorption on Pt Catalytic Nanoparticles.

Within computational heterogeneous catalysis, two critical factors exist-coverage and multifaceted effects-which are challenging to incorporate and contribute to differences between the results obtained from computational and experimental studies. Such disparities exist when significant adsorbate-adsorbate interactions are present, particularly when coupled with computationally limited facet sampling. Here, we designed a study to demonstrate the significance of coverage and facet effects on the predicted coverages for O* and H* on Pt nanoparticles.