Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations

2017 ◽  
Vol 121 (43) ◽  
pp. 24000-24010 ◽  
Author(s):  
Hongda Zhang ◽  
Randall Q. Snurr
Keyword(s):  
Water Adsorption ◽  
Adsorption Mechanism ◽  
Computational Study ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework

Unraveling the Water Adsorption Mechanism in the Mesoporous MIL-100(Fe) Metal–Organic Framework

2019 ◽  
Vol 123 (37) ◽  
pp. 23014-23025 ◽  
Author(s):  
Paulo G. M. Mileo ◽  
Kyung Ho Cho ◽  
Jaedeuk Park ◽  
Sabine Devautour-Vinot ◽  
Jong-San Chang ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Adsorption Mechanism ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework

Experimental and computational study of ethane and ethylene adsorption in the MIL-53(Al) metal organic framework

2016 ◽  
Vol 230 ◽  
pp. 154-165 ◽  
Author(s):  
Rui P.P.L. Ribeiro ◽  
Bárbara C.R. Camacho ◽  
Andriy Lyubchyk ◽  
Isabel A.A.C. Esteves ◽  
Fernando J.A.L. Cruz ◽  
...  
Keyword(s):  
Computational Study ◽  
Metal Organic Framework ◽  
Ethylene Adsorption ◽  
Metal Organic ◽  
Organic Framework

A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal–organic framework Fe3(btc)2: formation of propylene oxide and competing reactions

2018 ◽  
Vol 20 (9) ◽  
pp. 6726-6734 ◽  
Author(s):  
Thana Maihom ◽  
Montree Sawangphruk ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Propylene Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Metal Organic Framework ◽  
Epoxidation Of Propylene ◽  
Metal Organic ◽  
Competing Reactions ◽  
Organic Framework

The aerobic epoxidation of propylene over the metal–organic framework Fe3(btc)2 (btc = 1,3,5-benzentricarboxylate) as catalyst has been investigated by means of density functional calculations.

scholarly journals Facile stabilization of a cyclodextrin metal–organic framework under humid environment via hydrogen sulfide treatment

RSC Advances ◽  
2019 ◽  
Vol 9 (32) ◽  
pp. 18271-18276 ◽  
Author(s):  
Duo Ke ◽  
Jun-Feng Feng ◽  
Di Wu ◽  
Jun-Bo Hou ◽  
Xiao-Qin Zhang ◽  
...  
Keyword(s):  
Hydrogen Sulfide ◽  
Water Adsorption ◽  
Metal Organic Framework ◽  
Moisture Resistance ◽  
Adsorption Sites ◽  
Humid Environment ◽  
Metal Organic ◽  
Metal Ligand ◽  
Organic Framework

The moisture stable γ-CD-K-MOF was obtained by simply treating MOF with H2S gas. H2S acting as new water adsorption sites protected the metal–ligand bonds from water attack and thus enhanced the moisture resistance of γ-CD-K-MOF.

scholarly journals A Diaminopropane-Appended Metal–Organic Framework Enabling Efficient CO2 Capture from Coal Flue Gas via a Mixed Adsorption Mechanism

2017 ◽  
Vol 139 (38) ◽  
pp. 13541-13553 ◽  
Author(s):  
Phillip J. Milner ◽  
Rebecca L. Siegelman ◽  
Alexander C. Forse ◽  
Miguel I. Gonzalez ◽  
Tomče Runčevski ◽  
...  
Keyword(s):  
Co2 Capture ◽  
Flue Gas ◽  
Adsorption Mechanism ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework

Highly Selective Water Adsorption in a Lanthanum Metal-Organic Framework

2014 ◽  
Vol 20 (26) ◽  
pp. 7922-7925 ◽  
Author(s):  
Raoul Plessius ◽  
Rosa Kromhout ◽  
André Luis Dantas Ramos ◽  
Marilena Ferbinteanu ◽  
Marjo C. Mittelmeijer-Hazeleger ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework
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