Abstract
Transition metals supported over CeO 2 surfaces have attracted wide attention of materials researchers because of their vital applications in catalysis. CeO 2 as a support is known to stabilise transition metal nanoparticles or clusters on its surface preventing the loss of their catalytic activities. To probe the reasons behind the stability of Pd 3 and Pd 4 clusters over CeO 2 (111) and (110) surfaces with and without vacancy defects, we employed DFT calculations in this study. Our analysis revealed the effect of the vacancy defects to be marginal on the binding of the clusters over the studied surfaces. However, surface diffusion barriers were significantly altered by the presence of vacancies. Our investigation highlighted pristine CeO 2 (110) and sub-surface vacancy defected CeO 2 (111) surfaces as excellent materials providing good binding and high surface diffusion barriers for the localised binding of Pd 3 and Pd 4 clusters. • Surface stabilisation of Pd 3 and Pd 4 clusters over ceria was studied using DFT. • Effects of crystal plane and vacancy defects on surface stabilisation were probed. • Diffusion barriers for surface migration of the clusters were also determined. • Vacancy defected CeO 2 (111) was found to be the best candidate to host the clusters.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call