A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs

Erhan Deniz; Ferdi Karadas; Hasmukh A. Patel; Santiago Aparicio; Cafer T. Yavuz; Mert Atilhan

doi:10.1016/j.micromeso.2013.03.015

A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs

Erhan Deniz, Ferdi Karadas, Hasmukh A. Patel, Santiago Aparicio, Cafer T. Yavuz, Mert Atilhan

Research output: Contribution to journal › Article › peer-review

46 Scopus citations

Abstract

Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite® C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent-CO2 interactions from structural and energetic viewpoints. © 2013 Elsevier Inc. All rights reserved.

Original language	English (US)
Pages (from-to)	34-42
Number of pages	9
Journal	Microporous and Mesoporous Materials
Volume	175
DOIs	https://doi.org/10.1016/j.micromeso.2013.03.015
State	Published - Apr 22 2013
Externally published	Yes

ASJC Scopus subject areas

Mechanics of Materials
General Materials Science
General Chemistry
Condensed Matter Physics

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10.1016/j.micromeso.2013.03.015

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title = "A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs",

abstract = "Metal organic frameworks (such as commercial Basolite{\textregistered}) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite{\textregistered}, we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite{\textregistered} C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent-CO2 interactions from structural and energetic viewpoints. {\textcopyright} 2013 Elsevier Inc. All rights reserved.",

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T1 - A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs

AU - Deniz, Erhan

AU - Karadas, Ferdi

AU - Patel, Hasmukh A.

AU - Aparicio, Santiago

AU - Yavuz, Cafer T.

AU - Atilhan, Mert

N1 - Generated from Scopus record by KAUST IRTS on 2021-03-16

PY - 2013/4/22

Y1 - 2013/4/22

N2 - Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite® C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent-CO2 interactions from structural and energetic viewpoints. © 2013 Elsevier Inc. All rights reserved.

AB - Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite® C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent-CO2 interactions from structural and energetic viewpoints. © 2013 Elsevier Inc. All rights reserved.

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U2 - 10.1016/j.micromeso.2013.03.015

DO - 10.1016/j.micromeso.2013.03.015

M3 - Article

SN - 1387-1811

VL - 175

SP - 34

EP - 42

JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

ER -

A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs

Abstract

ASJC Scopus subject areas

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