scholarly journals Hydrogen Adsorption on Fe-based Metal Organic Frameworks: DFT Study

2017 ◽  
Vol 170 ◽  
pp. 136-140 ◽  
Author(s):  
Mohammad Kemal Agusta ◽  
Adhitya Gandaryus Saputro ◽  
Viny Veronika Tanuwijaya ◽  
Novianto Nur Hidayat ◽  
Hermawan Kresno Dipojono
Keyword(s):  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Dft Study ◽  
Metal Organic

A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites

2018 ◽  
Vol 20 (24) ◽  
pp. 16770-16776 ◽  
Author(s):  
Siwar Chibani ◽  
Michael Badawi ◽  
Thierry Loiseau ◽  
Christophe Volkringer ◽  
Laurent Cantrel ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Dft Study ◽  
Hydrated Form ◽  
Metal Organic ◽  
First Time ◽  
Potential Use ◽  
Multiple Hydrogen Bonds

The potential use of zeolite and MOF materials for the capture of RuO4 has been investigated for the first time. A hydrated form of HKUST-1 could be a promising sorbent due to its ability to form multiple hydrogen bonds.

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.

Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

2006 ◽  
Vol 927 ◽  
Author(s):  
Daejin Kim ◽  
Tae Bum Lee ◽  
Seung-Hoon Choi ◽  
Sang Beom Choi ◽  
Jihye Yoon ◽  
...  
Keyword(s):  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Adsorption Amount ◽  
Relationship Of

ABSTRACTWe reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with Langmuir-Freundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF.

Rational Construction of 3D Pillared Metal–Organic Frameworks: Synthesis, Structures, and Hydrogen Adsorption Properties

2011 ◽  
Vol 50 (16) ◽  
pp. 7555-7562 ◽  
Author(s):  
Ze Chang ◽  
Da-Shuai Zhang ◽  
Qiang Chen ◽  
Rui-Fang Li ◽  
Tong-Liang Hu ◽  
...  
Keyword(s):  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Metal Organic ◽  
Rational Construction
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