Influence of the hydroxylation of γ-Al2O3 surfaces on the stability and growth of Cu for Cu/γ-Al2O3 catalyst: A DFT study

2013 ◽  
Vol 270 ◽  
pp. 728-736 ◽  
Author(s):  
Jingrui Li ◽  
Riguang Zhang ◽  
Baojun Wang
Keyword(s):  
Dft Study ◽  
The Stability ◽  
Al2o3 Catalyst

Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells

2014 ◽  
Vol 20 (7) ◽  
Author(s):  
Ernesto López-Chávez ◽  
Yésica A. Peña-Castañeda ◽  
L. César de la Portilla-Maldonado ◽  
Javier Guzmán-Pantoja ◽  
José Manuel Martínez-Magadán ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Ion Exchange ◽  
Dft Study ◽  
Ion Exchange Membranes ◽  
The Stability

Influence of the Hydroxylation of γ-Al2O3Surfaces on the Stability and Diffusion of Single Pd Atoms:  A DFT Study

2006 ◽  
Vol 110 (4) ◽  
pp. 1759-1767 ◽  
Author(s):  
Manuel Corral Valero ◽  
Pascal Raybaud ◽  
Philippe Sautet
Keyword(s):  
Dft Study ◽  
The Stability ◽  
And Diffusion

scholarly journals Chromium-Ruthenium Oxides Supported on Gamma-Alumina as an Alternative Catalyst for Partial Combustion of Methane

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 335 ◽  
Author(s):  
Tanakit Chomboon ◽  
Weerit Kumsung ◽  
Metta Chareonpanich ◽  
Selim Senkan ◽  
Anusorn Seubsai
Keyword(s):  
Bimetallic Catalysts ◽  
Lower Energy ◽  
Operating Conditions ◽  
Coke Deposition ◽  
Catalyst Characterization ◽  
Ruthenium Oxides ◽  
Catalyst Screening ◽  
Reactor Temperature ◽  
The Stability ◽  
Al2o3 Catalyst

Catalyst screening of γ-Al2O3-supported, single-metal and bimetallic catalysts revealed several bimetallic catalysts with activities for partial combustion of methane greater than a benchmark Pt/γ-Al2O3 catalyst. A cost analysis of those catalysts identified that the (2 wt%Cr + 3 wt% Ru)/γ-Al2O3 catalyst, denoted as 2Cr3Ru/Al2O3, was about 17.6 times cheaper than the benchmark catalyst and achieved a methane conversion of 10.50% or 1.6 times higher than the benchmark catalyst based on identical catalyst weights. In addition, various catalyst characterization techniques were performed to determine the physicochemical properties of the catalysts, revealing that the particle size of RuO2 became smaller and the binding energy of Ru 3d also shifted toward a lower energy. Moreover, the operating conditions (reactor temperature and O2/CH4 ratio), stability, and reusability of the 2Cr3Ru/Al2O3 catalyst were investigated. The stability test of the catalyst over 24 h was very good, without any signs of coke deposition. The reusability of the catalyst for five cycles (6 h for each cycle) was noticeably excellent.

A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

RSC Advances ◽  
2014 ◽  
Vol 4 (100) ◽  
pp. 56571-56581 ◽  
Author(s):  
Debajyoti Bhattacharjee ◽  
Bhupesh Kr. Mishra ◽  
Ramesh Ch. Deka
Keyword(s):  
Binding Energy ◽  
Electronic Properties ◽  
Gold Clusters ◽  
Dft Study ◽  
Structure And Stability ◽  
Au Clusters ◽  
Doped Clusters ◽  
The Stability

The doping of two Mg atoms on Au-clusters has considerable effects on the structure and stability of gold clusters. The doped clusters enhance the stability of pure Au-clusters as observed from the binding energy plot.

A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe

2018 ◽  
Vol 500 ◽  
pp. 92-109 ◽  
Author(s):  
C.S. Becquart ◽  
R. Ngayam Happy ◽  
P. Olsson ◽  
C. Domain
Keyword(s):  
Dft Study ◽  
Solute Atoms ◽  
The Stability
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