In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal-Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00103767" target="_blank" >RIV/00216224:14740/18:00103767 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acssuschemeng.8b03475" target="_blank" >http://dx.doi.org/10.1021/acssuschemeng.8b03475</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acssuschemeng.8b03475" target="_blank" >10.1021/acssuschemeng.8b03475</a>
Alternative languages
Result language
angličtina
Original language name
In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal-Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas
Original language description
Xenon is considered a great inhalation anesthetic gas. However, its world-wide usage is limited because of its shortage and to that related high price. Advanced materials, such as metal-organic frameworks (MOFs), used to recover xenon from an exhaled anesthetic gas may open new opportunities and, consequently, result in reduced anesthetic costs. We used state-of-the-art atomistic simulations to investigate five analogs of well-known Cu-BTC MOF and unearthed their potential for being used not only in recovering xenon from exhaled anesthetic gas but also for designing new MOFs for this application. We demonstrate the performance of designed materials by simulating single- and multi-component adsorption isotherms as well as separation factors such as selectivity, working capacity, and adsorbent performance indicator. In addition, we predict boosting the applicability of selected MOFs through affordable lowering of operation temperature.
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
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
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 Sustainable Chemistry & Engineering
ISSN
2168-0485
e-ISSN
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Volume of the periodical
6
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
15001-15006
UT code for WoS article
000449577200150
EID of the result in the Scopus database
2-s2.0-85054724905