A Molecular Engineering Approach to Using Metal Organic Frameworks for Gas Separation

Camille Petit

Barrer Centre, Department of Chemical Engineering, Imperial College London, UK

Metal-organic frameworks (MOFs) are now an integral part of the adsorbents family. They bring a different chemistry and pore structure compared to other adsorbents and thereby complement and extend the range of applications. Today, we count over 100,000 MOF structures in the Cambridge Crystallographic Database. For this reason, a trial-and-error approach to identify a suitable MOF for a given separation is like finding a needle in a haystack. In this talk, we will show how we employ molecular engineering to answer two key questions and ultimately identify the best MOF(s) for a specific gas separation:

  1. How can one quickly screen many MOF structures?
  2. What does best mean?

We will explain how we use a combination of molecular modelling, process modelling and experimental work to address these points. We will present this work in the context of two industrially relevant separations, i.e. CO2/N2 separation and CO/N2 separation.