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Front. Chem. | doi: 10.3389/fchem.2018.00036

Computational Screening of MOFs for Acetylene Separation

  • 1Chemical and Biological Engineering, Koç University, Turkey

Efficient separation of acetylene (C2H2) from CO2 and CH4 is important to meet the requirement of high-purity acetylene in various industrial applications. Metal organic frameworks (MOFs) are great candidates for adsorption-based C2H2/CO2 and C2H2/CH4 separations due to their unique properties such as wide range of pore sizes and tunable chemistries. Experimental studies on the limited number of MOFs revealed that MOFs offer remarkable C2H2/CO2 and C2H2/CH4 selectivities based on single-component adsorption data. We performed the first large-scale molecular simulation study to investigate separation performances of 174 different MOF structures for C2H2/CO2 and C2H2/CH4 mixtures. Using the results of molecular simulations, several adsorbent performance evaluation metrics, such as selectivity, working capacity, adsorbent performance score, sorbent selection parameter and regenerability were computed for each MOF. Based on these metrics, the best adsorbent candidates were identified for both separations. Results showed that the top three most promising MOF adsorbents exhibit C2H2/CO2 selectivities of 49, 47, 24 and C2H2/CH4 selectivities of 824, 684, 638 at 1 bar, 298 K and these are the highest C2H2 selectivities reported to date in the literature. Structure-performance analysis revealed that the best MOF adsorbents have pore sizes between 4-11 Å, surface areas in the range of 600-1,200 m2/g and porosities between 0.4-0.6 for selective separation of C2H2 from CO2 and CH4. These results will guide the future studies for the design of new MOFs with high C2H2 separation potentials.

Keywords: METAL ORGANIC FRAMEWORKS, Molecular Simulations, gas separation, Acetylene, Selectivity, Adsorption

Received: 16 Jan 2018; Accepted: 12 Feb 2018.

Edited by:

Alexei Lapkin, University of Cambridge, United Kingdom

Reviewed by:

Nils E. Zimmermann, Lawrence Berkeley National Laboratory (LBNL), United States
Ravichandar Babarao, RMIT University, Australia  

Copyright: © 2018 Nemati Vesali Azar and KESKIN. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence: Prof. SEDA KESKIN, Koç University, Chemical and Biological Engineering, Koç University Rumelifeneri Yolu 34450 Sarıyer, Istanbul, 34450, Turkey,