Computational Discovery for Crafting Multi-Dimensional and Multi-Functional Metal–Organic Framework Composites,The Journal of Physical Chemistry C

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Computational Discovery for Crafting Multi-Dimensional and Multi-Functional Metal–Organic Framework Composites
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-09-01 , DOI: 10.1021/acs.jpcc.3c03814
Mingyu Jeon ₁ , Ohmin Kwon ₂ , Jihan Kim ₁

Affiliation

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.

中文翻译：

制作多维多功能金属有机框架复合材料的计算发现

合理设计多种材料成分以创造复合材料以实现协同增强是材料科学中的一个重要策略。二维（2D）和三维（3D）金属有机框架（MOF）的组合在创建多维和多功能复合材料、扩大各种应用的材料空间方面具有巨大潜力。在本研究中，我们开发了一种新颖的筛选算法，利用每个 MOF 的固有几何信息构建 2D-MOF@3D-MOF 复合结构。我们的算法旨在优先考虑可合成性，并识别了几对 2D-MOF 和 3D-MOF。筛选结果显示，先前合成的复合材料 Ni-HHTP@UiO-66 是潜在的候选材料之一。此外，与不匹配的复合材料相比，通过我们算法的 2D-MOF@3D-MOF 复合材料候选物表现出优异的机械强度。我们的研究通过提供实用的筛选算法来识别合适的 2D-MOF@3D-MOF 复合候选材料，推动了 MOF 领域的发展，并为发现具有增强性能的新材料铺平了道路。

更新日期：2023-09-01

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