Morphology Evolution of Hcp Cobalt Nanoparticles Induced by Ru Promoter

Abstract

AbstractThe modification of the equilibrium morphology to expose active facets of cobalt nanoparticles is essential for tailoring and controlling its catalytic performance. Periodic density functional theory (DFT) was applied to systematically investigate the structure and stability of exposed facets of hcp Co nanoparticles induced by Ru promoter in order to clarify the facet‐dependent equilibrium morphology of hcp Co nanoparticles stabilized by Ru promoter. The adsorption and migration of Ru atom can give rise to the change of the surface energy of exposed facets, thus affecting the equilibrium morphology of the hcp Co nanoparticles. Selectively exposed the high Miller index facets, such as Co(10‐12), Co(11‐20) and Co(11‐21) surfaces, can be tuned by adding Ru promoter. Our theoretical calculation results show that Co(11‐21) becomes the predominantly exposed facet accompanied with the decrease of exposed Co(10‐10) and Co(10‐11) with the increase of Ru loading. Further experimental studies suggest that the area of selectively exposed the Co(10‐11) surface for uniform Co nanoplates loaded with 3.0 wt % Ru will be reduced, which is in agreement with the theoretical predicted result. This work is helpful to design the desired Co‐based FTS catalysts rationally with well‐controlled surface structure.