Size effects on the binding energy calculation of atoms and molecules on magnetic transition metal clusters

1993 ◽  
Vol 83 (3) ◽  
pp. 367-377 ◽  
Author(s):  
C. Mijoule ◽  
M. FilaliBaba ◽  
V. Russier
Keyword(s):  
Binding Energy ◽  
Transition Metal ◽  
Size Effects ◽  
Metal Clusters ◽  
Magnetic Transition ◽  
Energy Calculation ◽  
Transition Metal Clusters ◽  
Atoms And Molecules ◽  
Binding Energy Calculation

Role of Quantum-size Effects on the Dehydrogenation of CH4 on 3d TMn Clusters: DFT Calculations Combined with Data Mining

2022 ◽  
Author(s):  
Karla Furtado Andriani ◽  
Priscilla Felício Sousa ◽  
Felipe Orlando Morais ◽  
Juarez L. F. Da Silva
Keyword(s):  
Data Mining ◽  
Transition Metal ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Size Effects ◽  
Metal Clusters ◽  
Quantum Size Effects ◽  
Transition Metal Clusters ◽  
Quantum Size

In this work, we report a theoretical investigation of the role of quantum-size effects (QSE) on the dehydrogenation of methane (CH4) on 3d transition-metal clusters, TMn , where TM =...

Molecular-dynamics study of the binding energy and melting of transition-metal clusters

1993 ◽  
Vol 48 (11) ◽  
pp. 8253-8262 ◽  
Author(s):  
C. Rey ◽  
L. J. Gallego ◽  
J. García-Rodeja ◽  
J. A. Alonso ◽  
M. P. Iñiguez
Keyword(s):  
Molecular Dynamics ◽  
Binding Energy ◽  
Transition Metal ◽  
Metal Clusters ◽  
Transition Metal Clusters

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

2021 ◽  
Author(s):  
Saber Gueddida ◽  
Michael Badawi ◽  
Tejraj Aminabhavi ◽  
Sébastien Lebègue
Keyword(s):  
Transition Metal ◽  
Competitive Adsorption ◽  
Metal Clusters ◽  
Hydrocarbon Fuel ◽  
Energy Performance ◽  
Transition Metal Clusters ◽  
Gas Emissions ◽  
Toxic Gas

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

Soluble lanthanide-transition-metal clusters Ln36Co12 as effective molecular electrocatalysts for water oxidation

2021 ◽  
Vol 57 (29) ◽  
pp. 3611-3614
Author(s):  
Rong Chen ◽  
Chao-Long Chen ◽  
Ming-Hao Du ◽  
Xing Wang ◽  
Cheng Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Synergistic Effect ◽  
Water Oxidation ◽  
Metal Clusters ◽  
Bond Formation ◽  
Transition Metal Clusters ◽  
Oxidation Activity ◽  
Acidic Conditions ◽  
Effective Water

The stable 48-metal Ln36Co12 clusters show an effective water oxidation activity under weak acidic conditions because of the synergistic effect between lanthanide and transition metals in O–O bond formation.

Magnetic properties of free alkali and transition metal clusters

1991 ◽  
Vol 19 (1-4) ◽  
pp. 241-245 ◽  
Author(s):  
W. Heer ◽  
P. Milani ◽  
A. Ch�telain
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Metal Clusters ◽  
Free Alkali ◽  
Transition Metal Clusters
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