Modeling and Visualization of CO₂ Adsorption on Elastic Metal–Organic Framework-11 (ELM-11)

Tanaka et al. have reported the first modeling and visualization of CO₂ adsorption on a gas absorbent “Elastic layer structured metal organic framework-11 (ELM-11)” by their new structural refinement method. Upon heating and dehydration, pre-ELM-11 converts to a stable gas absorbent metal-organic framework, ELM-11 [Cu(bpy)₂(BF₄)₂] (bpy = 4,4’-bipyridine). ELM-11 is a soft porous crystal (SPC) that has attracted attention as a material for CO₂ capture and storage because of its gate adsorption at 273 K. They determine the structure of the CO₂ encapsulated ELM-11 by a new structure refinement method, which combines Rietveld analysis with molecular simulations using in situ synchrotron X-ray powder diffraction data obtained at the BL02B2 beamline for powder diffraction of Spring-8 which is a large synchrotron radiation facility in Japan. (This article appears on the cover of the issue of J. Phys. Chem. C)