https://scholars.lib.ntu.edu.tw/handle/123456789/611459
標題: | Computational Evaluation of Carriers in Facilitated Transport Membranes for Postcombustion Carbon Capture | 作者: | Deng X. Zou C. Han Y. Lin L.-C. Ho W.S.W. LI-CHIANG LIN |
關鍵字: | Amines;Carbon dioxide;Computation theory;Computational chemistry;Computational methods;Density functional theory;Reaction kinetics;Computational approach;Computational evaluation;Computational model;Computational technique;Facilitated transport membranes;Molecular simulations;Post-combustion carbon captures;Separation performance;Density of gases | 公開日期: | 2020 | 卷: | 124 | 期: | 46 | 起(迄)頁: | 25322-25330 | 來源出版物: | Journal of Physical Chemistry C | 摘要: | Incorporating molecular amines as mobile carriers in facilitated transport membranes (FTMs) has been demonstrated to significantly enhance the CO2 permeance and CO2/N2 selectivity of the membrane for CO2 capture from flue gas. In this study, by employing computational techniques including density functional theory calculations and molecular simulations, the role of mobile carriers has been systematically studied at a molecular level from the perspectives of the amine-CO2 reaction chemistry, diffusivities of carriers and gases, and N2 solubility. The latter two properties were also investigated as a function of water uptake. The water uptake values of FTMs were experimentally quantified too. The introduction of mobile carriers was shown to substantially enhance the diffusivities of CO2 reaction products compared to FTMs without mobile carriers. The choice of mobile carriers was also demonstrated to influence the separation performance. Computationally, 2-(1-piperazinyl)ethylamine sarcosinate (PZEA-Sar) exhibited a faster reaction kinetics and slightly higher CO2 absorption capacity as compared to piperazine glycinate (PZ-Gly). Experimentally, the FTM incorporating PZEA-Sar mobile carriers also showed a higher CO2 permeance. The good agreement validated the computational models employed and insights generated in this study. The outcomes of this work shed light on the future design and selection of carrier structures, and the adopted computational approaches can be employed to discover promising mobile carrier candidates. ? 2020 American Chemical Society. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096593312&doi=10.1021%2facs.jpcc.0c07627&partnerID=40&md5=c4358ee87c6fbfaf5235ba4ca4ebe320 https://scholars.lib.ntu.edu.tw/handle/123456789/611459 |
DOI: | 10.1021/acs.jpcc.0c07627 |
顯示於: | 化學工程學系 |
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