In the last decade, Metal Organic Frameworks (MOFs) have been getting a tremendous momentum of interest for their wide potential range of applications such as sensing, drug delivery, photo-catalysis, and light gas molecules separation and storage. In regard to the latter application, while one of the most prominent steps in petroleum refining is the separation of olefin from paraffin, such task is currently achieved via the energetic and monetary expensive process of cryogenic distillation. In order to achieve selective sorption at temperatures closer to those of the cracking process, and at ambient condition, the use of porous materials is considered to be most promising. Despite a very few recent experimental and computational studies reported the potential of MOF-74-Mg/Fe/Co as adsorbents with respect to light hydrocarbons, a detailed description of the physico-chemical mechanisms of such interactions is still lacking. This work will employ Density Functional Theory (DFT) to describe the interaction of light alkanes and alkenes in selected open metal site MOFs such as MOF-74-M and its extended IRMOF family. In order to handle the long range interaction driving the adsorption of the gas molecules with respect to the different sites (both first and second layers), the Van der Waals functional (vdW-DF) will be employed. Speculations on the diffusion mechanism will also be laid out.

Adsorption of light hydrocarbons in metal-organic frameworks: Computational study at quantum chemical level

247th National Meeting (2014)

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