Informace o publikaci

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



Rok publikování 2018
Druh Článek v odborném periodiku
Časopis / Zdroj ACS Sustainable Chemistry & Engineering
Fakulta / Pracoviště MU

Středoevropský technologický institut

www DOI: 10.1021/acssuschemeng.8b03475
Klíčová slova metal-organic framework;xenon;gas separation;computational screening;separation
Popis 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.
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