Insights into Multi-Objective Design of Metal–Organic Frameworks

Abstract

Metal–organic frameworks (MOFs) are a highly versatile class of crystalline porous materials. In recent years, many diverse MOF materials have been experimentally realized, exhibiting a wide range of underlying topologies. In this work, we guide material design efforts by identifying the most promising MOF topologies for achieving high surface area frameworks. High surface area is one of the most targeted properties of MOF materials for adsorption applications, and we focus on evaluating the achievable surface area (gravimetric, volumetric, and a composite function) within each topological class by means of multiobjective optimization, illustrating that researchers can focus on a few select topologies to achieve a particular balance between gravimetric and volumetric surface area