Role of the OH-group in the Adsorption Properties of Methanol, Ethanol, and Ethylene Glycol on 15-atom 3d, 4d, and 5d Transition-metal Clusters

2021 ◽  
Author(s):  
Raquel C Bezerra ◽  
João Paulo Almeida de Mendonça ◽  
Paulo C. D. Mendes ◽  
Raimundo R Passos ◽  
Juarez L. F. Da Silva
Keyword(s):  
Transition Metal ◽  
Ethylene Glycol ◽  
Metal Clusters ◽  
Adsorption Properties ◽  
Transition Metal Clusters ◽  
Atom Level

The adsorption of alcohols on transition-metal (TM) substrates have received the attention of many researchers due to the applications of alcohols in several technological fields. However, our atom-level understanding is...

Role of population analysis in LCAO-MO theory of transition-metal clusters

1975 ◽  
Vol 25 (11) ◽  
pp. 1201-1207 ◽  
Author(s):  
J. Málek ◽  
R. A. Evarestov ◽  
A. N. Ermoshkin ◽  
B. Hejda ◽  
K. Polák
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Population Analysis ◽  
Transition Metal Clusters ◽  
Lcao Mo Theory ◽  
Lcao Mo ◽  
Mo Theory

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 =...

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

Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces

2020 ◽  
Vol 22 (31) ◽  
pp. 17646-17658
Author(s):  
Raquel C. Bezerra ◽  
Paulo C. D. Mendes ◽  
Raimundo R. Passos ◽  
Juarez L. F. Da Silva
Keyword(s):  
Fuel Cells ◽  
Transition Metal ◽  
Ethylene Glycol ◽  
Ab Initio ◽  
Metal Surfaces ◽  
Adsorption Properties ◽  
Direct Alcohol Fuel Cells ◽  
Alcohol Fuel ◽  
Transition Metal Surfaces

Ethylene glycol (EG) has been considered as a promising alcohol for direct alcohol fuel cells. In this study, we develop an atomistic understanding of its interaction with doped transition-metal surfaces.

Role of the metal-metal bond in transition-metal clusters. Phosphido-bridged diiron carbonyl complexes

1982 ◽  
Vol 21 (1) ◽  
pp. 146-156 ◽  
Author(s):  
James P. Collman ◽  
Richard K. Rothrock ◽  
Richard G. Finke ◽  
Eric J. Moore ◽  
Francoise. Rose-Munch
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Carbonyl Complexes ◽  
Transition Metal Clusters ◽  
Metal Bond ◽  
Metal Metal

Magnetic properties of small 3-d transition metal clusters: Role of the sp-electrons and spd-hybridization

1993 ◽  
Vol 3 (1-6) ◽  
pp. 359-363 ◽  
Author(s):  
A. Vega ◽  
L.C. Balbás ◽  
J. Dorantes-Dávila ◽  
G.M. Pastor
Keyword(s):  
Magnetic Properties ◽  
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.

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