Hydrocarbon decomposition kinetics on the Ir(111) surface

2018 ◽  
Vol 20 (9) ◽  
pp. 6083-6099 ◽  
Author(s):  
H. Tetlow ◽  
D. Curcio ◽  
A. Baraldi ◽  
L. Kantorovich
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Decomposition Kinetics ◽  
Rate Equations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Decomposition Of Hydrocarbons ◽  
Reaction Processes ◽  
Kinetics Of

The kinetics of the thermal decomposition of hydrocarbons on the Ir(111) surface is determined using kinetic Monte Carlo (kMC) and rate equations simulations, both based on the density functional theory (DFT) calculated energy barriers of the involved reaction processes.

scholarly journals Thermal Stability and Decomposition Kinetics of 1-Alkyl-2,3-Dimethylimidazolium Nitrate Ionic Liquids: TGA and DFT Study

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2560
Author(s):  
Jianwen Meng ◽  
Yong Pan ◽  
Fan Yang ◽  
Yanjun Wang ◽  
Zhongyu Zheng ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Atmosphere ◽  
Decomposition Kinetics ◽  
Heating Rates ◽  
Functional Theory ◽  
Kinetics Of

The thermal stability and decomposition kinetics analysis of 1-alkyl-2,3-dimethylimidazole nitrate ionic liquids with different alkyl chains (ethyl, butyl, hexyl, octyl and decyl) were investigated by using isothermal and nonisothermal thermogravimetric analysis combined with thermoanalytical kinetics calculations (Kissinger, Friedman and Flynn-Wall-Ozawa) and density functional theory (DFT) calculations. Isothermal experiments were performed in a nitrogen atmosphere at 240, 250, 260 and 270 °C. In addition, the nonisothermal experiments were carried out in nitrogen and air atmospheres from 30 to 600 °C with heating rates of 5, 10, 15, 20 and 25 °C/min. The results of two heating modes, three activation energy calculations and density functional theory calculations consistently showed that the thermal stability of 1-alkyl-2,3-dimethylimidazolium nitrate ionic liquids decreases with the increasing length of the alkyl chain of the substituent on the cation, and then the thermal hazard increases. This study could provide some guidance for the safety design and use of imidazolium nitrate ionic liquids for engineering.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

Decomposition Kinetics of Perfluorinated Sulfonic Acids

2019 ◽  
Author(s):  
Muhammad Yasir Khan ◽  
SUI SO ◽  
Gabriel da Silva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Sulfonic Acids ◽  
Functional Theory ◽  
Reaction Rate Theory ◽  
Kinetics Of

A theoretical study of the decomposition kinetics of PFOS and other perfluorinated sulfonic acids, using density functional theory, wavefunction theory, and statistical reaction rate theory techniques.<br>

scholarly journals Understanding the kinetics of thermal decomposition of 2,3-epoxy-2,3-dimethylbutane using RRKM theory

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91882-91892 ◽  
Author(s):  
Abolfazl Shiroudi ◽  
Ehsan Zahedi
Keyword(s):  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Decomposition Kinetics ◽  
Basis Set ◽  
Functional Theory ◽  
Rrkm Theory ◽  
Exchange Correlation ◽  
Kinetics Of Thermal Decomposition ◽  
Kinetics Of

The thermal decomposition kinetics of 2,3-epoxy-2,3-dimethylbutane have been studied computationally using density functional theory, along with various exchange–correlation functionals and an extremely large basis set.

Decomposition Kinetics of Perfluorinated Sulfonic Acids

2019 ◽  
Author(s):  
Muhammad Yasir Khan ◽  
SUI SO ◽  
Gabriel da Silva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Sulfonic Acids ◽  
Functional Theory ◽  
Reaction Rate Theory ◽  
Kinetics Of

A theoretical study of the decomposition kinetics of PFOS and other perfluorinated sulfonic acids, using density functional theory, wavefunction theory, and statistical reaction rate theory techniques.<br>

Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study

2016 ◽  
Vol 18 (41) ◽  
pp. 28515-28523 ◽  
Author(s):  
Antonius P. J. Jansen ◽  
Ravi Agrawal ◽  
Leonardo Spanu
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Surface Diffusion ◽  
Density Functional ◽  
Carbon Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Functional Theory ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

We have studied the thermodynamics and kinetics of carbon deposition on a cobalt surface. Our results clearly show that the competition between fast subsurface diffusion and slower surface diffusion controls the kinetics of carbon deposit formation.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

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