Computational Exploration of IRMOFs for Xenon Separation from
Air

J 2018

Computational Exploration of IRMOFs for Xenon Separation from Air

PANTER, Sabrina a Pezhman ZARABADI POOR

Základní údaje

Originální název

Computational Exploration of IRMOFs for Xenon Separation from Air

Autoři

PANTER, Sabrina (276 Německo, domácí) a Pezhman ZARABADI POOR (364 Írán, garant, domácí)

Vydání

ACS Omega, American Chemical Society, 2018, 2470-1343

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10406 Analytical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.584

Kód RIV

RIV/00216224:14740/18:00105237

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1021/acsomega.8b03014

UT WoS

000458439900035

Klíčová slova česky

Adsorption; Enthalpy; Metal-organic frameworks; Molecular modeling

Klíčová slova anglicky

Adsorption; Enthalpy; Metal-organic frameworks; Molecular modeling

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 18. 3. 2019 12:33, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

5SA15060, interní kód MU

Název: Advanced carbon@MOF composites for gas storage and separation (Akronym: COMPSTORE)

Investor: Jihomoravský kraj, Advanced carbon@MOF composites for gas storage and separation

Citovat

PANTER, Sabrina a Pezhman ZARABADI POOR. Computational Exploration of IRMOFs for Xenon Separation from Air. ACS Omega. American Chemical Society, 2018, roč. 3, č. 12, s. 18535-18541. ISSN 2470-1343. Dostupné z: https://dx.doi.org/10.1021/acsomega.8b03014.

@article{1483236,
   author = {Panter, Sabrina and Zarabadi Poor, Pezhman},
   article_number = {12},
   doi = {http://dx.doi.org/10.1021/acsomega.8b03014},
   keywords = {Adsorption; Enthalpy; Metal-organic frameworks; Molecular modeling},
   language = {eng},
   issn = {2470-1343},
   journal = {ACS Omega},
   title = {Computational Exploration of IRMOFs for Xenon Separation from Air},
   url = {https://pubs.acs.org/doi/10.1021/acsomega.8b03014},
   volume = {3},
   year = {2018}
}

TY  - JOUR
ID  - 1483236
AU  - Panter, Sabrina - Zarabadi Poor, Pezhman
PY  - 2018
TI  - Computational Exploration of IRMOFs for Xenon Separation from Air
JF  - ACS Omega
VL  - 3
IS  - 12
SP  - 18535-18541
EP  - 18535-18541
PB  - American Chemical Society
SN  - 24701343
KW  - Adsorption
KW  - Enthalpy
KW  - Metal-organic frameworks
KW  - Molecular modeling
UR  - https://pubs.acs.org/doi/10.1021/acsomega.8b03014
L2  - https://pubs.acs.org/doi/10.1021/acsomega.8b03014
N2  - 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.
ER  -

PANTER, Sabrina a Pezhman ZARABADI POOR. Computational Exploration of IRMOFs for Xenon Separation from Air. \textit{ACS Omega}. American Chemical Society, 2018, roč.~3, č.~12, s.~18535-18541. ISSN~2470-1343. Dostupné z: https://dx.doi.org/10.1021/acsomega.8b03014.

Podrobný výpis o publikaci