Enhancement of Hydrogen Adsorption in Metal−Organic Frameworks by Mg2+ Functionalization: A Multiscale Computational Study

2010 ◽  
Vol 114 (39) ◽  
pp. 16855-16858 ◽  
Author(s):  
Taxiarchis Stergiannakos ◽  
Emmanuel Tylianakis ◽  
Emmanouel Klontzas ◽  
George E. Froudakis
Keyword(s):  
Hydrogen Adsorption ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

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

scholarly journals Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

2019 ◽  
Vol 4 (1) ◽  
pp. 162-174 ◽  
Author(s):  
Benjamin J. Bucior ◽  
N. Scott Bobbitt ◽  
Timur Islamoglu ◽  
Subhadip Goswami ◽  
Arun Gopalan ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Regression Model ◽  
Porous Materials ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
New Energy ◽  
Metal Organic

A new, energy-based descriptor for porous materials is highly predictive for hydrogen adsorption using an interpretable regression model.

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