Nucleation, Structure and Magnetism of Transition Metal Clusters from First Principles

2012 ◽  
pp. 77-98
Author(s):  
Sanjubala Sahoo ◽  
Markus E. Gruner ◽  
Alfred Hucht ◽  
Georg Rollmann ◽  
Peter Entel
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Clusters ◽  
Transition Metal Clusters

Role of Ag-doping in small transition metal clusters from first-principles simulations

2009 ◽  
Vol 131 (18) ◽  
pp. 184301 ◽  
Author(s):  
S. F. Li ◽  
Zelun Shao ◽  
Shuli Han ◽  
Xinlian Xue ◽  
F. Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Clusters ◽  
Transition Metal Clusters ◽  
Ag Doping

scholarly journals First-principles studies on graphene-supported transition metal clusters

2014 ◽  
Vol 141 (7) ◽  
pp. 074707 ◽  
Author(s):  
Sanjubala Sahoo ◽  
Markus E. Gruner ◽  
Shiv N. Khanna ◽  
Peter Entel
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Clusters ◽  
Transition Metal Clusters

Tunable interaction between metal clusters and graphene

2017 ◽  
Vol 19 (33) ◽  
pp. 22153-22160 ◽  
Author(s):  
Raisi N. Lenz Baldez ◽  
Paulo Piquini ◽  
Alex A. Schmidt ◽  
Marcelo A. Kuroda
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Clusters ◽  
Band Model ◽  
First Principles Calculations ◽  
Transition Metal Clusters

Using first principles calculations we find that the interaction between small transition metal clusters and graphene follows the d-band model.

scholarly journals First-principles investigations of multimetallic transition metal clusters

2008 ◽  
Vol 88 (18-20) ◽  
pp. 2725-2738 ◽  
Author(s):  
P. Entel ◽  
M.E. Gruner ◽  
G. Rollmann ◽  
A. Hucht ◽  
S. Sahoo ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
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.

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