(668a) High-Throughput Screening of Metal-Organic Frameworks to Identify Best Materials for Biogas Upgrading

Authors: 
Demir, H., University of Minnesota
Cramer, C., University of Minnesota
Siepmann, J. I., University of Minnesota
With the increasing industrialization and world population, the energy need of societies has grown substantially. Currently, a big portion of the worldwide energy demand is still met by fossil fuels despite the environmental and health problems that their consumption can result in. Biogas is an alternative, renewable energy resource which mainly involves methane whose combustion is cleaner than those of fossil fuels. As the biogas mixtures may involve various contaminants (CO2, N2, NH3, H2S etc.) in considerable amounts, the biogas upgrading is crucial before its use.

Metal-organic frameworks (MOFs) have emerged as promising candidates for many gas separation challenges as they possess high surface area, chemical versatility, and ease of functionalization. As their name implies, they are constructed by the combination of two moieties, a metal node and an organic linker. Since there are numerous metal node and organic linker types, the number of combinations (thus structures) that can be generated is enormous. Relatively recently, a collection of synthesized MOFs is computationally cleaned and made ready for computational exploration which is named Computation-Ready Experimental (CoRE) MOF database1.

In this computational study, CoRE MOFs are investigated for their efficiency in biogas upgrading using a hierarchical screening procedure and the best performing MOFs are identified on the basis of the performance metrics of selectivity, working capacity, and regenerability.

Reference

(1) Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals. Chem. Mater. 2014, 26, 6185–6192.