Pore control of Al-based MIL-53 isomorphs for the preferential capture of ethane in an ethane/ethylene mixture
| Autor: | Jin Chul Kim, Minkee Choi, Jong-San Chang, Ji Woong Yoon, Sang Kyu Kwak, Kiwoong Kim, Jeong Hyeon Lee, Kyung Ho Cho, U-Hwang Lee |
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| Rok vydání: | 2021 |
| Předmět: |
Air separation
Ethylene Renewable Energy Sustainability and the Environment Chemistry 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Adsorption Physical chemistry General Materials Science Density functional theory 0210 nano-technology Selectivity Linker |
| Zdroj: | Journal of Materials Chemistry A. 9:14593-14600 |
| ISSN: | 2050-7496 2050-7488 |
| Popis: | Preferential ethane adsorption from an ethane (C2H6)/ethylene (C2H4) mixture has emerged as a promising alternative to energy-intensive cryogenic distillation for obtaining high-purity ethylene. In this study, MIL-53(Al) isomorphs were prepared using various organic linkers such as 1,4-benezenedicarboxylic acid (MIL-53-BDC), 2,6-naphthalenedicarboxylic acid (MIL-53-NDCA), and 4,4′-biphenyldicarboxylic acid (MIL-53-BPDC) to investigate their C2H6/C2H4 separation properties. C2H6/C2H4 separation performances were rigorously investigated by combining single-component gas adsorption, ideal adsorbed solution theory calculations, breakthrough experiments, and molecular simulations (Monte Carlo simulation and density functional theory calculations). All MIL-53 isomorphs exhibited preferential uptake of C2H6 in the C2H6/C2H4 mixture, among which MIL-53-NDCA exhibited a reasonably good C2H6/C2H4 selectivity (1.53) and the largest C2H6 uptake (4.24 mmol g−1) at 298 K and 1 bar. Molecular simulations revealed that the good C2H6/C2H4 separation performance can be attributed to efficient C–H⋯π interactions between C2H6 and the NDCA linker (Site I) and suppressed olefinic π⋯OH interactions between C2H4 and μ2-OH groups (Site II). In the breakthrough experiment using MIL-53-NDCA, a binary mixture of C2H6/C2H4 (50/50 v/v) was separated into high-purity ethylene (>99.95%) with ethylene productivity of 11.2 LSTP kg−1 at 298 K. |
| Databáze: | OpenAIRE |
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