A density functional theory study of Nix (x = 4–16) cluster impregnation effects in multi-metal (Ce, Ti) UiO-66 metal–organic frameworks

We used periodic density functional theory calculations to analyse the structural and energetic properties of Ni clusters impregnated in Ce/Zr-UiO-66 and Ti/Zr-UiO-66 MOFs, to assess their potential use as catalysts for tri-reforming reaction.