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

Nickel (Ni) has been used as an active metal component catalyst for attaining high conversion in methane tri-reforming reaction (TRM), which produces synthesis gas as a product. Impregnation of Ni within the multi-metal MOF (MM-MOF) materials results in enhanced catalytic activity for TRM. In this work, we have studied the properties of Ni-cluster impregnated within metal (Ce or Ti) doped UiO-66 MOF using density functional theory (DFT) calculations. Different amounts of cerium (Ce) or titanium (Ti) metals are doped (16.67 % and 33.3 %) in the UiO-66 structure, and different sizes of Nix clusters (x =4-16) are impregnated in the pores of the MM-MOF structure. With increasing Ce-substitution, MM-MOF show better improvement in the Nix binding energy per Ni atom compared to Ti-substitution. Furthermore, projected density of state (PDOS) calculations reveal that while a charge localization occurs at Ce site, no such charge localization is observed at Ti site. Our results demonstrate that the strong binding of Ni clusters not only depends on the electrons rearrangement but also depends on the structural stability of MOF materials. These atomic insights may be helpful in synthesis of future stable and sustainable, catalytic hybrid MOF materials for energy and environmental applications.

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