scholarly journals Lattice dynamics of metal-organic frameworks: Neutron inelastic scattering and first-principles calculations

2006 ◽  
Vol 74 (18) ◽  
Author(s):  
W. Zhou ◽  
T. Yildirim
Keyword(s):  
Inelastic Scattering ◽  
First Principles ◽  
Lattice Dynamics ◽  
Metal Organic Frameworks ◽  
First Principles Calculations ◽  
Neutron Inelastic Scattering ◽  
Metal Organic

Lattice dynamics of Eu from nuclear inelastic scattering and first-principles calculations

2008 ◽  
Vol 78 (18) ◽  
Author(s):  
Svetoslav Stankov ◽  
Przemysław Piekarz ◽  
Andrzej M. Oleś ◽  
Krzysztof Parlinski ◽  
Rudolf Rüffer
Keyword(s):  
Inelastic Scattering ◽  
First Principles ◽  
Lattice Dynamics ◽  
Nuclear Inelastic Scattering ◽  
First Principles Calculations

scholarly journals Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 43940-43949
Author(s):  
Trang Nguyen-Thuy ◽  
Phong Le-Hoang ◽  
Nam Hoang Vu ◽  
Thong Nguyen-Minh Le ◽  
Tan Le Hoang Doan ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Dft Method ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Metal Organic

The microscopic mechanism of the H2 adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.

Hydrogen Storage in Metal-Organic Frameworks

2013 ◽  
Vol 316-317 ◽  
pp. 946-949 ◽  
Author(s):  
Yue Huang ◽  
San Huang Ke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Good Accuracy ◽  
Metal Organic Frameworks ◽  
Small Fragment ◽  
First Principles Calculations ◽  
Metal Organic ◽  
Vdw Interaction

Understanding of the physisorption of H2 in metal-organic frameworks (MOFs) is critical to improving its performance for hydrogen storage. By using first-principles calculations employing the van der Waals density functional (vdW-DF) method which can properly describe the vdW interaction, we investigate the binding energy of H2 in MOF-5 crystal. The accuracy of this methodology is first examined and good accuracy comparable to the correlated wavefunction methods is found. Calculations for the true crystal structure show that the small fragment models used in previous calculations cannot represent well the property of the crystal. The good accuracy and the ability to deal with the true crystal structure make the vdW-DF method a good candidate for investigating hydrogen storage in MOFs.

THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY

2007 ◽  
Vol 21 (05) ◽  
pp. 249-259 ◽  
Author(s):  
K. BOUAMAMA ◽  
P. DJEMIA
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Virtual Crystal Approximation ◽  
Functional Theory ◽  
Density Functional Perturbation Theory

Structural and elastic properties as well as lattice dynamics of ternary MgS x Se 1-x alloy have been studied using first-principles calculations. These are done using density functional theory (DFT) and density functional perturbation theory (DFPT) within the local density approximation (LDA) and employing the virtual-crystal approximation (VCA). We found that the lattice parameter, the elastic constants and the phonon frequencies follow a quadratic law in x.

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