Abstract:

Metal-organic frameworks（MOFs）are a new family of nanoporous materials that have shown potential applications in many areas，such as adsorption，separation，catalysis，biochemistry，and pharmacy，due to their unique structural characteristicsIn this paper，the progress in applying the methods of computational chemistry to studying MOFs’ structure-property relationships is reviewed，and particular attention is paid to the work carried out in the authors’ laboratory.

Key words:

金属-有机骨架材料, 计算化学, 结构-性能关系, 化工应用

摘要：

金属-有机骨架材料（metal-organic frameworks，MOFs）是一种新型纳米多孔材料，独特的结构特征使其在储气、分离、催化、生物化学及制药等领域具有广阔的潜在应用价值。本文综述了计算化学方法在探索MOF材料结构-性能关系方面的研究进展，并着重介绍了本研究室在此方面的研究成果。

关键词:

金属-有机骨架材料, 计算化学, 结构-性能关系, 化工应用