High-Throughput Computational Screening of MOFs for CO2 Separation

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Event details

Date and time 02.04.2020 16:0017:00  
Place and room
Speaker Prof. Seda Keskin
Department of Chemical and Biological Engineering,
Koc University, Istanbul, Turkey
Category Conferences - Seminars
ChE-606 - Highlights in Energy Research seminar series
We have witnessed the quick growth of a new generation nanoporous materials named as metal organic frameworks (MOFs) in the last decade. MOFs have exceptional physical, chemical and structural properties such as low densities, large surface areas and high porosities which make them promising materials for a large variety of applications, mainly for CO2 separation. The number of MOFs has been increasing very rapidly and experimental identification of materials exhibiting high CO2 separation potential is simply impractical. High-throughput computational screening studies in which several thousands of MOFs are evaluated to identify the best candidates for a target gas separation is crucial in directing experimental efforts to the most useful materials. In this talk, we will show how molecular simulations were used to screen the MOF database to identify the best materials for CO2 separation from flue gas (CO2/N2) and landfill gas (CO2/CH4) in addition to CO2/H2 and CH4/H2 separations. We first validated molecular simulations by comparing the simulated CO2 uptakes, CO2/N2, CO2/CH4, and CO2/H2 selectivities of various types of MOFs with the available experimental data and then computed several adsorbent evaluation metrics such as selectivity, working capacity, and regenerability of MOFs. The top performing MOFs for each gas separation were identified based on the combination of these metrics. We will also discuss the relations between structural properties of MOFs and their separation performances to provide structure-property relationships that can serve as a map for experimental synthesis of new MOFs with better performances. These results will accelerate the design and development of novel materials for efficient CO2 capture and separation.

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  • Free

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Highlights in Energy Research

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