Hydrogen and deuterium separation on metal organic frameworks based on Cu- and Zn-BTC: an experimental and theoretical study

Adsorption ◽  
2021 ◽  
Author(s):  
Fatemehsadat Banijamali ◽  
Ali Maghari ◽  
Gisela Schutz ◽  
Michael Hirscher
Keyword(s):  
Theoretical Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Cu And Zn

scholarly journals A combined experimental and theoretical study of gas sorption on nanoporous silver triazolato metal–organic frameworks

2014 ◽  
Vol 183 ◽  
pp. 62-68 ◽  
Author(s):  
Guang Yang ◽  
Juan A. Santana ◽  
Milton E. Rivera-Ramos ◽  
Omar García-Ricard ◽  
Jose J. Saavedra-Arias ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Metal Organic Frameworks ◽  
Gas Sorption ◽  
Metal Organic

scholarly journals Hydrogen adsorption in Metal-Organic Frameworks Cu-BTC and Fe-BTC:A comparative theoretical study.

2019 ◽  
Vol 1221 ◽  
pp. 012016 ◽  
Author(s):  
A Castañeda ◽  
M Jurado ◽  
O. Matz ◽  
M Calatayud ◽  
E Rojas ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

Theoretical Study of Amino Acid Interaction with Metal Organic Frameworks

2011 ◽  
Vol 2 (4) ◽  
pp. 272-275 ◽  
Author(s):  
Emmanuel N. Koukaras ◽  
Aristides D. Zdetsis ◽  
George E. Froudakis
Keyword(s):  
Amino Acid ◽  
Theoretical Study ◽  
Metal Organic Frameworks ◽  
Acid Interaction ◽  
Metal Organic ◽  
Amino Acid Interaction

Computational study of the carbonyl–ene reaction between formaldehyde and propylene encapsulated in coordinatively unsaturated metal–organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn)

2019 ◽  
Vol 21 (5) ◽  
pp. 2783-2789 ◽  
Author(s):  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Dft Calculations ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Ene Reaction ◽  
Metal Organic ◽  
Cu And Zn

The formaldehyde encapsulation and the carbonyl–ene reaction over the metal–organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn) is investigated by means of DFT calculations.

Experimental and theoretical study on selenate uptake to zirconium metal–organic frameworks: Effect of defects and ligands

2017 ◽  
Vol 330 ◽  
pp. 1012-1021 ◽  
Author(s):  
Jie Li ◽  
Yang Liu ◽  
Xiangxue Wang ◽  
Guixia Zhao ◽  
Yuejie Ai ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Zirconium Metal
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