Predicting CO2 Adsorption in Metal-Organic Frameworks – Are Our ‘Common Practices’ Also ‘Best Practices’?

Project: Research-related funding


Since their popularization in the mid-‘90s, porous metal-organic frameworks (MOFs) have received considerable attention in the scientific community for a variety of applications, ranging from gas adsorption and storage to sensing and drug delivery. In particular, MOFs have shown promise as adsorbent materials for the capture of CO2 (either direct from atmosphere or in post-combustion capture technologies) and in the upgrading of natural or landfill gas (i.e. the removal of CO2 from a methane-rich stream).

In recent years, computational tools to aid in the evaluation, understanding and design of advanced porous materials for CO2 adsorption processes have become important components in our experimental toolbox. Predictions of CO2 adsorption in MOFs typically rely on a number of default and commonly-used parameters and it has recently been demonstrated that even for the adsorption of something relatively simple (methane), the default parameters and force field selections are often not the straight-forward. In this project, we evaluate whether many of our common computational practices are also best practice in predicting CO2 adsorption in MOFs.
Short title£1600
Effective start/end date3/07/174/08/17