MOF gas binding

Metal organic frameworks (MOFs) show great promise for carbon capture and gas storage applications, as they have large pores that can adsorb gas molecules. I have been working in collaboration with the Long group at Berkeley to study gas binding to MOFs. This work is not yet published, but I can share a brief description.

My work has focused on identifying binding sites and motifs for different gases within MOFs. One example would be CH4 binding in the M(bdp) MOF. I used periodic density functional theory to do an energy scan across the pore, and identified three likely binding sites in M(bdp), as well as their binding strength and the interactions that contribute to binding strength. This information was able to clarify experimental measurements and enable synthesis of optimized materials.

I recently presented this work at the American Conference on Theoretical Chemistry:

1. McIsaac, A.R., et al. "Tunable CH4 Adsorption Pressure in Flexible M(bdp) MOFs." Poster. American Conference on Theoretical Chemistry, 2022.