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Selective gas capture via kinetic trapping [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages 21,760-21,766 : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory, United States. Department of Energy. Office of Basic Energy Sciences, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Conventional approaches to the capture of CO2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical mechanical model, parameterized by quantum mechanical data, to suggest that metal-organic frameworks can be used to separate CO2 from a typical flue gas mixture when used under nonequilibrium conditions. The origin of this selectivity is an emergent gas-separation mechanism that results from the acquisition by different gas types of different mobilities within a crowded framework. The resulting distribution of gas types within the framework is in general spatially and dynamically heterogeneous. Our results suggest that relaxing the requirement of equilibrium can substantially increase the parameter space of conditions and materials for which selective gas capture can be effected.
Report Numbers
E 1.99:1393006
Subject(s)
Note
Published through SciTech Connect.
07/13/2016.
"ark:/13030/qt5qg5b43g"
Physical Chemistry Chemical Physics. PCCP (Print) 18 31 ISSN 1463-9076; PPCPFQ AM
Joyjit Kundu; Tod Pascal; David Prendergast; Stephen Whitelam.
Funding Information
AC02-05CH11231
View MARC record | catkey: 24043932