Comparative computational study of CO2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content

2019 ◽  
Vol 29 ◽  
pp. 179-195 ◽  
Author(s):  
Xiaowa Nie ◽  
Haozhi Wang ◽  
Zhiming Liang ◽  
Zhenzi Yu ◽  
Jiajin Zhang ◽  
...  
Keyword(s):  
Bimetallic Catalysts ◽  
Metal Content ◽  
Computational Study ◽  
Surface Metal ◽  
Effect Of Surface

The effect of surface metal oxides on activated carbon adsorption of phenolics

1998 ◽  
Vol 32 (6) ◽  
pp. 1841-1851 ◽  
Author(s):  
Lois J. Uranowski ◽  
Charles H. Tessmer ◽  
Radisav D. Vidic
Keyword(s):  
Activated Carbon ◽  
Metal Oxides ◽  
Activated Carbon Adsorption ◽  
Carbon Adsorption ◽  
Surface Metal ◽  
Effect Of Surface

scholarly journals Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces

2021 ◽  
Vol 74 ◽  
Author(s):  
Kyle Meerholz ◽  
David Santos-Carballal ◽  
Umberto Terranova ◽  
Anzel Falch ◽  
Cornelia G.C.E. van Sittert ◽  
...  
Keyword(s):  
Solid State ◽  
Bimetallic Catalysts ◽  
Computational Study ◽  
Interatomic Potentials ◽  
Site Occupation ◽  
Surface Energies ◽  
General Utility ◽  
Production Of Hydrogen ◽  
Surface Models ◽  
State Models

ABSTRACT In this study, we have developed solid-state models of platinum and palladium bimetallic catalysts, Pt3Pd2 and Pt2Pd3, which are rapidly thermally annealed at 800 °C. These models were constructed by determining all the unique atomic configurations in a 2x2x1 supercell, using the program Site-Occupation Disorder (SOD), and optimized with the General Utility Lattice Program (GULP) using Sutton-Chen interatomic potentials. Each catalyst had 101 unique bulk models that were developed into surface models, which were constructed using the two-region surface technique before the surface energies were determined. The planes and compositions with lowest surface energies were chosen as the representative models for the surface structure of the bimetallic catalysts. These representative models will now be used in a computational study of the HyS process for the production of hydrogen. Keywords: HyS process, platinum, palladium, solid-state, catalyst, Site-Occupation Disorder.

scholarly journals Hydrocracking of Calophyllum inophyllum Oil Employing Co and/or Mo Supported on γ-Al2O3 for Biofuel Production

2020 ◽  
Vol 15 (3) ◽  
pp. 743-751
Author(s):  
Wega Trisunaryanti ◽  
Triyono Triyono ◽  
Mohammad Ali Ghoni ◽  
Dyah Ayu Fatmawati ◽  
Puspa Nindro Mahayuwati ◽  
...  
Keyword(s):  
Bimetallic Catalysts ◽  
Metal Content ◽  
Liquid Fraction ◽  
Catalytic Performance ◽  
Biofuel Production ◽  
Food Crop ◽  
Wet Impregnation ◽  
Calophyllum Inophyllum ◽  
High Metal ◽  
Calophyllum Inophyllum Oil

Cobalt and/or Molybdenum based catalysts were simply dispersed on γ-Al2O3 through wet impregnation. The set of prepared monometallic and bimetallic catalysts of aCoO/γ-Al2O3, aMoO/γ-Al2O3, aCoOaMoO/γ-Al2O3, and bCoObMoO/γ-Al2O3 were investigated and evaluated in the hydrocracking of Calophyllum inophyllum (CIO) which is not a food crop as well as rich in unsaturated fatty acid that potential to be converted into biofuel. Out of the prepared catalysts, aCoOaMoO/γ-Al2O3 with total   metal content, acidity, and specific surface area of 13.62 wt%, 5.01 mmol.g-1, and 107.67 m2.g-1, respectively, showed the best catalytic performance. The high metal loading of aCoOaMoO/γ-Al2O3 is favorable by producing 65.56 wt% liquid fraction through carbocation formation mechanism. It was selective to produce 8.61 wt% gasoline and 5.01 wt% diesel. Copyright © 2020 BCREC Group. All rights reserved 

scholarly journals Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: a computational study

RSC Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 6893-6899 ◽  
Author(s):  
Juan M. Marmolejo-Tejada ◽  
Andres Jaramillo-Botero
Keyword(s):  
Transport Properties ◽  
Gas Sensors ◽  
Electronic Transport ◽  
Computational Study ◽  
Surface Oxidation ◽  
Electronic Transport Properties ◽  
Effect Of Surface

Computational study of surface oxidation effects on phosphorene-based gas sensors, and potential for nM L−1 detection and measurement of nitrogen–oxygen moieties.

Effect of Surface Hydrophilicity on the Formation of Nafion Thin Films Inside PEMFC Catalyst Layers: A Computational Study

2013 ◽  
Vol 45 (23) ◽  
pp. 101-108 ◽  
Author(s):  
D. Damasceno Borges ◽  
K. Malek ◽  
S. Mossa ◽  
G. Gebel ◽  
A. A. Franco
Keyword(s):  
Thin Films ◽  
Computational Study ◽  
Surface Hydrophilicity ◽  
Catalyst Layers ◽  
Effect Of Surface

scholarly journals EFFECT OF CONCENTRATION METAL PRECURSOR Co AND Mo ON CHARACTER OF CoMo / USY CATALYST

2016 ◽  
Vol 10 (1) ◽  
pp. 40 ◽  
Author(s):  
Khoirina Dwi Nugrahaningtyas ◽  
Yuniawan Hidayat ◽  
Tiara Diah Saputri
Keyword(s):  
Bimetallic Catalysts ◽  
Metal Content ◽  
Impregnation Method ◽  
Precursor Sequence ◽  
Metal Precursor ◽  
Catalyst Morphology ◽  
Catalyst Increase ◽  
Research Analysis

<p>The preparation and characterization of bimetallic catalysts using impregnation method with a variation of concentration of precursor sequence Co and Mo metal  obtained  catalyst K 1 [Co (0.018 M) - Mo (0.037 M)/USY]. K 2 [Co (0.026 M) - Mo (0.055 M)/USY], K 3 [Co (0.035 M) - Mo (0.074 M)/USY], K 4 [Co (0.05 M) - Mo (0.11 M )/USY] and K 5 [Co (0.107 M) - Mo (0.22 M)/USY].</p><p>Character of the catalyst in terms  of crystallinity was analyzed by XRD. The result shows that there is no cristalinity damage of USY after impregnation but the amorphous cristalin structure was obtained.  Amount of metal content was analyzed by XRF and the catalyst morphology by SEM-EDS. The result shows that the higher the concentration of Co and Mo so that find the higher content of metal in catalyst of the prepared catalyst increase. K 4 shows the best characteristic of catalysts prepared in this research. Analysis of K 4 is proving that Co and Mo are presented in catalyst</p>

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