Computational Exploration of IRMOFs for Xenon Separation from Air
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00105237" target="_blank" >RIV/00216224:14740/18:00105237 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acsomega.8b03014" target="_blank" >https://pubs.acs.org/doi/10.1021/acsomega.8b03014</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsomega.8b03014" target="_blank" >10.1021/acsomega.8b03014</a>
Alternative languages
Result language
angličtina
Original language name
Computational Exploration of IRMOFs for Xenon Separation from Air
Original language description
Metal–organic frameworks (MOFs) found their well-deserved position in the field of gas adsorption and separation because of their unique properties. The separation of xenon from different gas mixtures containing this valuable and essential noble gas is also benefited from the exciting nature of MOFs. In this research, we chose a series of isoreticular MOFs as our study models to apply advanced molecular simulation techniques in the context of xenon separation from air. We investigated the separation performance of our model set through simulation of ternary gas adsorption isotherms and consequent calculation of separation performance descriptors, finding out that IRMOF-7 shows better recovering capabilities compared to the other studied MOFs. We benefited from visualization of xenon energy landscape within MOFs to obtain valuable information on possible reasoning behind our observations. We also examined temperature-based separation performance boosting strategy. Additionally, we noted that although promising candidates are present among the studied MOFs for xenon recovery from air, they are not suitable for xenon recovery from exhaled anesthetic gas mixture.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
<a href="/en/project/LM2015085" target="_blank" >LM2015085: CERIT Scientific Cloud</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Omega
ISSN
2470-1343
e-ISSN
2470-1343
Volume of the periodical
3
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
18535-18541
UT code for WoS article
000458439900035
EID of the result in the Scopus database
2-s2.0-85059514615