(693c) Carbon Dioxide Capture Using Elastic Layered Metal-Organic Frameworks: Experimental and Computational Evaluation

Elastic layered metal-organic framework (ELM) adsorbents are a group of latent porous crystalline materials that undergo abrupt reversible transitions from a nonporous collapsed structure to an expanded porous structure through cooperative adsorption of guest molecules between layer planes.  These materials have attracted interest due to their unique gating adsorption and high selectivity for simple gas molecules like CO₂ and show promise as a new generation of gas separators.

We evaluate the suitability of ELM-11 [Cu(BF4)2(bpy)2] and ELM-12 [Cu(OTf)2(bpy)2] for use as gas separators in various CO₂ capture scenarios. Grand Canonical Monte Carlo (GCMC) simulation was used to calculate framework adsorption capacity and selectivity for CO₂ from flue gas and syngas mixtures. We also present density functional theory (DFT) calculation on the interactions of different adsorbate molecules with the framework including trace gas contaminants SOx, NOx, and carbon monoxide. The effects of water vapor adsorption on the stability and cycling of ELM-11 and ELM-12 frameworks are noted and reported. Differences in adsorption characteristics between ELM-11 and ELM-12 and the possibilities for improving framework performance will also be discussed.