1. Three-dimensional reconstruction of mesoporous materials from gas adsorption and structure factor data
Lev D. Gelb, Department of Chemistry, Washington University in St. Louis
St. Louis, MO 63130, USA
Prediction of gas adsorption in porous materials helps researchers to understand material performance in separations, catalysis and gas storage, and is a key step towards computational materials design.
We have developed a new form of fluid density functional theory which can be used to predict gas adsorption (loading) in complex microporous materials such as zeolites and metal-organic frameworks.
(Left.) Hydrogen gas adsorption “isosurfaces” in MOF-5. The red areas are the strongest-adsorbing sites, near the Zn atoms in the MOF structure. The gray surface is a lower-adsorbing contour along the organic linkers.
(Above.) Comparison of our theory with molecular simulations of hydrogen gas adsorption in MOF-5 at 298 K. Excellent agreement is obtained at all pressures.