Computational Discovery for Crafting Multi-dimensional and Multi-functional Metal-Organic Framework Composites

04 May 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Composite Materials
Computational Screening
Metal organic framework

Supplementary materials

Supporting Information
Description of settings for DFT and MD simulation, connection points, whole refcode names of screening results, structural illustration of mechanical strength simulation, Table S1, Figure S1-S2, and related references


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