Article ; Online: Ab initio molecular dynamics determination of competitive O₂ vs. N₂ adsorption at open metal sites of M₂(dobdc).
Physical chemistry chemical physics : PCCP
2016 Volume 18, Issue 16, Page(s) 11528–11538
Abstract: ... and competitive gas adsorption of O2 and N2 in the M2(dobdc) (M = Cr, Mn, Fe) MOF series ...
Abstract | The separation of oxygen from nitrogen using metal-organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O2 on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O2 and N2 in the M2(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. This unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF. |
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Language | English |
Publishing date | 2016-04-28 |
Publishing country | England |
Document type | Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. |
ZDB-ID | 1476244-4 |
ISSN | 1463-9084 ; 1463-9076 |
ISSN (online) | 1463-9084 |
ISSN | 1463-9076 |
DOI | 10.1039/c6cp00768f |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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