In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal-Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal-Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal-Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ACS Sustainable Chemistry & Engineering

ISSN

2168-0485

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

15001-15006

Kód UT WoS článku

000449577200150

EID výsledku v databázi Scopus

2-s2.0-85054724905