Computational Discovery for Crafting Multi-Dimensional and Multi-Functional Metal–Organic Framework Composites

Rational design of multiple material components to create composite materials for synergistic enhancement is a crucial strategy in materials science. The combination of two-dimensional (2D) and three-dimensional (3D) metal–organic frameworks (MOFs) has great potential for creating multi-dimensional and multi-functional composites, expanding the material space for various applications. In this study, we developed a novel screening algorithm to construct 2D-MOF@3D-MOF composite structures using the intrinsic geometrical information of each MOF. Our algorithm was designed to prioritize synthesizability and identified several pairs of 2D-MOFs and 3D-MOFs. The screening results revealed that Ni-HHTP@UiO-66, a previously synthesized composite material, was among the potential candidates. Furthermore, the 2D-MOF@3D-MOF composite candidate that passed our algorithm exhibited superior mechanical strength compared to the mismatched composite. Our research advances the field of MOF by providing a practical screening algorithm for identifying suitable 2D-MOF@3D-MOF composite candidates and paves the way for the discovery of new materials with enhanced properties.