Unraveling the bond structure, porosity, and mechanical properties amorphous ZIF-4 and its topological equivalents: Large scale ab initio calculations

Abstract

Four large-scale amorphous zeolite imidazolate frameworks (a-ZIFs) have been constructed based on the continuous random network model. Structural properties correlation (SPC) between the mechanical properties and structural order (short-range, mid-range, or long-range orders) of ZIFs samples have been investigated by well-defined density functional theory calculations. The results demonstrated the effect of short-range and mid-range local order on the mechanical properties of the a-ZIFs, respectively. By combining different metal nodes and organic ligands, the porosity of a-ZIFs can be dramatically changed, leading to changes in Young’s modulus and shear modulus. The most important, SPC between structural order and mechanical properties of a-ZIFs is established, which will pave the way to designing high-strength and toughness ZIF-based glass.