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Thermodynamic Modeling of the Selective Adsorption of Carbon Dioxide over Methane in the Mechanically Constrained Breathing MIL‐53(Cr)
Author(s) -
Vanduyfhuys Louis,
Maurin Guillaume
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900124
Subject(s) - methane , adsorption , desorption , carbon dioxide , selectivity , thermodynamics , chemistry , materials science , catalysis , organic chemistry , physics
The coadsorption of CO 2 /CH 4 in the breathing MIL‐53(Cr) under the application of an additional mechanical pressure is investigated through the use of an extended thermodynamic mean‐field model. The focus is on the breathing behavior, negative gas adsorption (NGA), and selective adsorption of CO 2 as well as to what degree the application of mechanical pressure influences this behavior. To this end, phase diagrams, coadsorption isotherms are constructed and the CO 2 /CH 4 selectivity is computed in terms of the vapor pressure of methane and carbon dioxide as well as the mechanical pressure. As a result, it is found that NGA can be induced by coadsorption of CO 2 /CH 4 gas mixtures with certain molar compositions. Finally, a specific adsorption/desorption cycle, which includes the application of an additional mechanical pressure, is proposed to allow for an increased CO 2 /CH 4 selectivity as well as for an expected less energy demanding CO 2 desorption step.