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.

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.

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.

Strategic hierarchical improvement of superprotonic conductivity in a stable metal–organic framework system

2019 ◽  
Vol 7 (43) ◽  
pp. 25165-25171 ◽  
Author(s):  
Xiao-Min Li ◽  
Jiang Liu ◽  
Chen Zhao ◽  
Jia-Lin Zhou ◽  
Ling Zhao ◽  
...  
Keyword(s):  
Proton Conductivity ◽  
Metal Organic Framework ◽  
Efficient Strategy ◽  
System P ◽  
Metal Organic ◽  
Framework System ◽  
Organic Framework

An efficient strategy to hierarchically improve the proton conductivity of MOFs by increasing the number of proton sources and hopping sites has been proposed.

One-pot preparation of a novel CO-releasing material based on a CO-releasing molecule@metal–organic framework system

2017 ◽  
Vol 53 (49) ◽  
pp. 6581-6584 ◽  
Author(s):  
F. J. Carmona ◽  
S. Rojas ◽  
C. C. Romão ◽  
J. A. R. Navarro ◽  
E. Barea ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
One Pot ◽  
System P ◽  
Metal Organic ◽  
Framework System ◽  
Mesoporous Metal ◽  
Organic Framework

A hierarchical micro-mesoporous metal–organic framework has been used as a platform of a photoactivable CO-prodrug to prepare a novel CO-releasing material.

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.

Improving the genistein oral bioavailability via its formulation into the metal–organic framework MIL-100(Fe)

2021 ◽  
Vol 9 (9) ◽  
pp. 2233-2239
Author(s):  
Adrià Botet-Carreras ◽  
Cristina Tamames-Tabar ◽  
Fabrice Salles ◽  
Sara Rojas ◽  
Edurne Imbuluzqueta ◽  
...  
Keyword(s):  
Oral Bioavailability ◽  
Metal Organic Framework ◽  
Drug Carrier ◽  
Aqueous Solubility ◽  
Carrier System ◽  
System P ◽  
Metal Organic ◽  
Drug Carrier System ◽  
Organic Framework

Despite the interesting chemopreventive, antioxidant and antiangiogenic effects of the natural bioflavonoid genistein (GEN), its low aqueous solubility and bioavailability make it necessary to administer it using a suitable drug carrier system.

Reversible switching of slow magnetic relaxation in a classic lanthanide metal–organic framework system

2013 ◽  
Vol 49 (74) ◽  
pp. 8244 ◽  
Author(s):  
Qi Zhou ◽  
Fen Yang ◽  
Bingjing Xin ◽  
Guang Zeng ◽  
Xiaojing Zhou ◽  
...  
Keyword(s):  
Magnetic Relaxation ◽  
Metal Organic Framework ◽  
Slow Magnetic Relaxation ◽  
Metal Organic ◽  
Lanthanide Metal ◽  
Framework System ◽  
Organic Framework

Ionic liquid-loaded metal-organic framework system for nanoionic device applications

2021 ◽  
Vol 60 (SB) ◽  
pp. SBBK10
Author(s):  
Sang-Gyu Koh ◽  
Taiki Koide ◽  
Takumi Morita ◽  
Kentaro Kinoshita
Keyword(s):  
Ionic Liquid ◽  
Metal Organic Framework ◽  
Device Applications ◽  
Metal Organic ◽  
Framework System ◽  
Organic Framework

A sunlight-responsive metal–organic framework system for sustainable water desalination

2020 ◽  
Vol 3 (12) ◽  
pp. 1052-1058 ◽  
Author(s):  
Ranwen Ou ◽  
Huacheng Zhang ◽  
Vinh X. Truong ◽  
Lian Zhang ◽  
Hanaa M. Hegab ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Water Desalination ◽  
Metal Organic ◽  
Framework System ◽  
Organic Framework
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