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.

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal–organic framework NU-1000: a density functional theory study

2020 ◽  
Vol 22 (24) ◽  
pp. 13622-13628 ◽  
Author(s):  
Veerachart Paluka ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic ◽  
Dehydrogenation Of Ethanol ◽  
Organic Framework

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide (N2O) on Fe-supported MOF NU-1000 investigated by means of density functional calculations.

Density functional calculations of extended, periodic systems using Coulomb corrected molecular fractionation with conjugated caps method (CC-MFCC)

2014 ◽  
Vol 16 (39) ◽  
pp. 21252-21270 ◽  
Author(s):  
Levin Brinkmann ◽  
Eugene Heifets ◽  
Lev Kantorovich
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Molecular System ◽  
Metal Organic Framework ◽  
Periodic Systems ◽  
System P ◽  
Metal Organic ◽  
Framework System ◽  
Molecular Fractionation ◽  
Organic Framework

A consistent DFT based formulation of the order-N molecular fractionation with conjugated caps method in which a molecular system is calculated considering a set of finite fragments, is proposed. Here we apply the method and test its performance on a periodic metal–organic framework system.

scholarly journals Selective capture of carbon dioxide from hydrocarbons using a metal-organic framework

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Omid T. Qazvini ◽  
Ravichandar Babarao ◽  
Shane G. Telfer
Keyword(s):  
Carbon Dioxide ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculations ◽  
Time Lags ◽  
X Ray Crystallography ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
Short Time ◽  
Organic Framework

AbstractEfficient and sustainable methods for carbon dioxide capture are highly sought after. Mature technologies involve chemical reactions that absorb CO2, but they have many drawbacks. Energy-efficient alternatives may be realised by porous physisorbents with void spaces that are complementary in size and electrostatic potential to molecular CO2. Here, we present a robust, recyclable and inexpensive adsorbent termed MUF-16. This metal-organic framework captures CO2 with a high affinity in its one-dimensional channels, as determined by adsorption isotherms, X-ray crystallography and density-functional theory calculations. Its low affinity for other competing gases delivers high selectivity for the adsorption of CO2 over methane, acetylene, ethylene, ethane, propylene and propane. For equimolar mixtures of CO2/CH4 and CO2/C2H2, the selectivity is 6690 and 510, respectively. Breakthrough gas separations under dynamic conditions benefit from short time lags in the elution of the weakly-adsorbed component to deliver high-purity hydrocarbon products, including pure methane and acetylene.

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
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