Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

Peyman Z Moghadam,Randall Q Snurr,David Fairen-Jimenez

doi:10.1039/c5ta06472d

Abstract

A novel and quick computational strategy is developed based on water Henry's constants to distinguish different levels of hydrophobicity among metal–organic frameworks. The technique is applied to a large database of MOFs to identify hydrophobic materials.

Highlights

Water adsorption is one of the most important characteristics of porous metal–organic frameworks (MOFs)[1,2,3] because the coadsorption of water can greatly affect the ability to selectively adsorb a target species
We presented a new computational strategy based on Henry's constants to quickly identify hydrophobic MOFs and applied it to identify 45 975 hydrophobic materials from a pool of 137 953 hypothetical MOFs
The Henry's constants allowed the efficient calculation of the adsorption selectivity for toxic industrial chemicals (TICs) and other molecules in competitive adsorption with water

Summary

Introduction

Water adsorption is one of the most important characteristics of porous metal–organic frameworks (MOFs)[1,2,3] because the coadsorption of water can greatly affect the ability to selectively adsorb a target species. To address the above challenges, we present a fast and efficient computational approach involving calculation of Henry's constants to predict the water adsorption capabilities of a large number of adsorbents, and we apply it to identify hydrophobic structures in a database of 137 953 MOFs.[29] We determine the affinities of ammonia and methane, as representative polar and nonpolar molecules, in these MOFs and compare them with the adsorption affinity of water.

Results

Conclusion