Thermodynamics of gas adsorption in MOFs using Ab Initio calculations. Issue 8 (8th December 2015) - Poloni, Roberta
Abstract : Metal‐organic frameworks (MOFs) are attracting much attention as promising materials for gas separation. Given the large number of design possibilities in the MOF materials space, it is desirable to efficiently characterize their performance prior to their experimental synthesis. This Perspective focuses on some of the works that have been put forth in developing new methods that accurately describe the thermodynamics of gas uptake in MOFs by making use of a few selected ab initio calculations. We provide a future outlook toward a full ab initio description of these properties using efficient sampling strategies in conjunction with faster and more accurate quantum methods. © 2015 Wiley Periodicals, Inc. Abstract : A full ab initio description of adsorption properties of gases on metal‐organic frameworks (MOFs) is possible using efficient sampling strategies in conjunction with faster and more accurate quantum methods. The cumbersome process of force field derivation used to describe gas adsorption in MOFs can be optimized by a judicious usage of ab initio methods.