A combined theoretical/experimental study highlighting the formation of carbides on Ru nanoparticles during CO hydrogenation

Abstract

site, similar examples being known only for molecular ruthenium clusters. Moreover, based on DFT energies, the possible rearrangement of the surface metal atoms around the same tip-site results in a μ-Ru atom coordinated to the remaining RuNP moiety, reminiscent of a pseudo-octahedral metal center on the NP surface.