Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations

2008 ◽  
Vol 112 (47) ◽  
pp. 18572-18577 ◽  
Author(s):  
Galina P. Petrova ◽  
Georgi N. Vayssilov ◽  
Notker Rösch
Keyword(s):  
Thermodynamic Modeling ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption

Interaction of magnesium hydride clusters with Nb doped MgO additive studied by density functional calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61200-61206 ◽  
Author(s):  
K. S. Sandhya ◽  
D. Pukazhselvan ◽  
Duncan Paul Fagg ◽  
Nobuaki Koga
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Magnesium Hydride ◽  
Adsorption Behaviour

The hydrogen adsorption behaviour of MgO differs significantly to that of Nb doped MgO, draws new promising applications in hydrogen storage and catalysis.

HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER

1997 ◽  
Vol 04 (06) ◽  
pp. 1297-1303 ◽  
Author(s):  
A. EICHLER ◽  
J. HAFNER ◽  
G. KRESSE
Keyword(s):  
Density Functional Calculations ◽  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Face Centered Cubic ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Gradient Corrections ◽  
Face Centered ◽  
Chemical Trends

The adsorption of atomic hydrogen on the (100) surfaces of face-centered-cubic rhodium, palladium and silver has been studied using ab-initio density-functional calculations (including generalized gradient corrections). At the example of Rh(100) we present detailed investigations of the influence of the nonlocal corrections to the exchange-correlation functional on the stable geometries and the energies of adsorption. We also study the influence of the adsorbate on the relaxation of the substrate. Chemical trends are studied along the series Rh–Pd–Ag.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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