A novel single-atom catalyst for CO oxidation in humid environmental conditions: Ni-embedded divacancy graphene

2020 ◽  
Vol 8 (1) ◽  
pp. 287-295 ◽  
Author(s):  
Quanguo Jiang ◽  
Jianfeng Zhang ◽  
Huajie Huang ◽  
Yuping Wu ◽  
Zhimin Ao
Keyword(s):  
Co Oxidation ◽  
Environmental Conditions ◽  
Energy Barrier ◽  
Single Atom ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Rate Limiting

A termolecular Eley–Rideal (TER) mechanism is preferred for CO oxidation on Ni-DG in humid environments, and the energy barrier for the rate limiting step (2CO + O2 → OCOOCO) is only 0.34 eV.

scholarly journals Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene

RSC Advances ◽  
2014 ◽  
Vol 4 (39) ◽  
pp. 20290-20296 ◽  
Author(s):  
Q. G. Jiang ◽  
Z. M. Ao ◽  
S. Li ◽  
Z. Wen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Energy Barrier ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Co Catalytic Oxidation ◽  
Rate Limiting

The energy barrier of the CO oxidation for the rate limiting step on Al-embedded graphene is only 0.32 eV.

Surface electrochemistry of CO2reduction and CO oxidation on Sm-doped CeO2−x: coupling between Ce3+and carbonate adsorbates

2015 ◽  
Vol 17 (18) ◽  
pp. 12273-12281 ◽  
Author(s):  
Zhuoluo A. Feng ◽  
Michael L. Machala ◽  
William C. Chueh
Keyword(s):  
Co Oxidation ◽  
Strong Coupling ◽  
Surface Electrochemistry ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Doped Ceo2 ◽  
Rate Limiting

Strong coupling between carbonate coverage, surface Ce3+concentration and overpotential reveals rate-limiting step in CO oxidation and CO2reduction.

scholarly journals Switching of the Rate-Limiting Step in CO Oxidation on Palladium and Changes in Product Desorption Dynamics.

Shinku ◽  
2000 ◽  
Vol 43 (3) ◽  
pp. 337-340
Author(s):  
Sugio WAKO ◽  
Md. Golam MOULA ◽  
Yuichi OHNO ◽  
Tatsuo MATSUSHIMA
Keyword(s):  
Co Oxidation ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Rate Limiting

THEORETICAL STUDY ON CUI-CATALYZED LIGAND-FREE N-ARYLATION OF IMIDAZOLE WITH BROMOBENZENE

2012 ◽  
Vol 11 (05) ◽  
pp. 1135-1147 ◽  
Author(s):  
HAN GUO ◽  
YING XUE
Keyword(s):  
Free Energy ◽  
Energy Barrier ◽  
Density Functional ◽  
Oxidative Addition ◽  
Reductive Elimination ◽  
Free Energy Barrier ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Ligand Free ◽  
Rate Limiting

The density functional theory (DFT) is used to investigate the mechanism of ligand-free CuI -catalyzed N -arylation of imidazole with aryl halide. The oxidative addition/reductive elimination mechanism is adopted via two different pathways to form the same Cu(III) intermediate. Comparing two pathways, the path 1 in which the imidazolyl coordination occurs prior to the oxidative addition is more favorable, because the free energy barrier of the rate-limiting step of path 1 is lower than the barrier of the other. In addition, it leads to a relative stable intermediate which can promote the reaction to process via path 1. And the overall free energy barrier of oxidative addition to imidazole-ligated Cu(I) complex is not high enough when comparing with the diamine-promote process, which can further prove that the N -arylation of imidazole is feasible in the absence of additional ligands. Nucleophile coordination and reductive elimination steps are facile, while the oxidative addition is the rate-limiting step.

scholarly journals DFT study on the mechanism of simultaneous trifluoromethylation and oximation of aryl-substituted ethylene.

2021 ◽  
Author(s):  
Sen Wang ◽  
Ao He ◽  
Xuan Meng ◽  
Xiao wei Lan ◽  
Xianfu Wei ◽  
...  
Keyword(s):  
Carbon Atom ◽  
Proton Transfer ◽  
Organic Solvent ◽  
Solvent Effect ◽  
Aromatic Ring ◽  
Organic Solvents ◽  
Energy Barrier ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Rate Limiting

The effects of different substituents located at the para position of the aromatic ring and β carbon atom of the styrene on the reaction were investigated. The results showed that the reaction steps with higher energy barriers changed a little with the substituents of the reactants, which indicates that the reaction has a good adaptability to reactants containing different substituents. It was found the proton transfer in the final tautomerism step of nitroso intermediate to oxime is the rate limiting step under anhydrous conditions. Although the solvent effect did not influence the the rate limiting step significantly, the water mediated proton transfer significantly decreased the energy barrier of final tautomerism step. Compared with the direct proton transfer in vacuum, the energy barrier of the final tautomerism step decreased from 57.80kcal/mol in vacuum to 12.98kcal/mol with the water mediated proton transfer in water, which declined by 77.5%. When water participates in rate-limiting steps in organic solvents, the energy barrier also decreases significantly, which indicates that a small amount of water in the organic solvent is conducive to the reaction. This study is of great significance for the application of bifunctionalized reaction in the synthesis of organic fluoride compounds with different substituents.

Ornithine Decarboxylase Activity in Cultured Endothelial Cells Stimulated by Serum, Thrombin and Serotonin

1978 ◽  
Vol 39 (02) ◽  
pp. 496-503 ◽  
Author(s):  
P A D’Amore ◽  
H B Hechtman ◽  
D Shepro
Keyword(s):  
Endothelial Cells ◽  
Ornithine Decarboxylase ◽  
Decarboxylase Activity ◽  
Aortic Endothelial Cells ◽  
Ornithine Decarboxylase Activity ◽  
Rate Limiting Step ◽  
Bovine Aortic Endothelial Cells ◽  
Limiting Step ◽  
Rate Limiting ◽  
Serum Serotonin

SummaryOrnithine decarboxylase (ODC) activity, the rate-limiting step in the synthesis of polyamines, can be demonstrated in cultured, bovine, aortic endothelial cells (EC). Serum, serotonin and thrombin produce a rise in ODC activity. The serotonin-induced ODC activity is significantly blocked by imipramine (10-5 M) or Lilly 11 0140 (10-6M). Preincubation of EC with these blockers together almost completely depresses the 5-HT-stimulated ODC activity. These observations suggest a manner by which platelets may maintain EC structural and metabolic soundness.

Dynamics of hepatic and peripheral insulin effects suggest common rate-limiting step in vivo

Diabetes ◽  
1993 ◽  
Vol 42 (2) ◽  
pp. 296-306 ◽  
Author(s):  
D. C. Bradley ◽  
R. A. Poulin ◽  
R. N. Bergman
Keyword(s):  
Rate Limiting Step ◽  
Limiting Step ◽  
Rate Limiting
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