TY - JOUR
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.
UR - https://linkinghub.elsevier.com/retrieve/pii/S1387181113001431
UR - http://www.scopus.com/inward/record.url?scp=84876279655&partnerID=8YFLogxK
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 -