Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials,Journal of the American Chemical Society

当前位置： X-MOL 学术 › J. Am. Chem. Soc. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-01-31 , DOI: 10.1021/jacs.2c12095
Yizhi Xu ₁ , Joseph M Marrett ₂ , Hatem M Titi ₂ , James P Darby ₃ , Andrew J Morris ₄ , Tomislav Friščić _{2,

5} , Mihails Arhangelskis ₁

Affiliation

First-principles crystal structure prediction (CSP) is the most powerful approach for materials discovery, enabling the prediction and evaluation of properties of new solid phases based only on a diagram of their underlying components. Here, we present the first CSP-based discovery of metal–organic frameworks (MOFs), offering a broader alternative to conventional techniques, which rely on geometry, intuition, and experimental screening. Phase landscapes were calculated for three systems involving flexible Cu(II) nodes, which could adopt a potentially limitless number of network topologies and are not amenable to conventional MOF design. The CSP procedure was validated experimentally through the synthesis of materials whose structures perfectly matched those found among the lowest-energy calculated structures and whose relevant properties, such as combustion energies, could immediately be evaluated from CSP-derived structures.

中文翻译：

经实验验证的新型金属-有机骨架材料的从头算晶体结构预测

第一性原理晶体结构预测 (CSP) 是最强大的材料发现方法，可以仅根据其基础成分图预测和评估新固相的特性。在这里，我们展示了第一个基于 CSP 的金属有机骨架 (MOF) 发现，为依赖几何、直觉和实验筛选的传统技术提供了更广泛的替代方案。计算了涉及灵活 Cu(II) 节点的三个系统的相图，这些系统可以采用可能无限数量的网络拓扑，并且不适合传统的 MOF 设计。CSP 程序通过合成材料进行实验验证，这些材料的结构与最低能量计算结构中发现的材料完全匹配，并且其相关特性，

更新日期：2023-01-31

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11