Output details
12 - Aeronautical, Mechanical, Chemical and Manufacturing Engineering
University of Manchester : A - Chemical Engineering
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Article title
Experimental and Computational Study of Functionality Impact on Sodalite-Zeolitic Imidazolate Frameworks for CO2 Separation
Type
D - Journal article
Title of journal
JOURNAL OF PHYSICAL CHEMISTRY C
Article number
-
Volume number
115
Issue number
33
First page of article
16425
ISSN of journal
1932-7455
Year of publication
2011
URL
-
Number of additional authors
7
Additional information
We proposed a method to systematically modify a metal organic framework to improve its performance for CO2 capture. The many-scale modelling approach includes quantum mechanical calculations to determine the structure of the modified material, followed by classical simulations to assess the impact of the modification. The paper highlights the potential advantages when functional groups of different polarity are used, and their effect in accessible volume. The best material identified is currently being synthesized by the IFPEN, in France
Interdisciplinary
-
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-
