Accelerating the oxygen evolution reaction kinetics of Co3O4 in neutral electrolyte by decorating RuO2

2021 ◽  
Author(s):  
Kaifa Lu ◽  
Guanru Chang ◽  
Hui Zhang ◽  
Xin-Yao Yu
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Neutral Electrolyte ◽  
Kinetics Of

By combining density functional theory calculations and experiments, we have demonstrated that the decoration of RuO2 can effectively accelerate the oxygen evolution reaction kinetics of Co3O4 in neutral electrolyte.

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.

Kinetics mechanism insights into the oxygen evolution reaction on the (110) and (022) crystal facets of β-Cu2V2O7

2020 ◽  
Vol 10 (15) ◽  
pp. 5129-5135
Author(s):  
Wenlong Guo ◽  
Xin Lian
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

We study the kinetics mechanism for the oxygen evolution reaction (OER) on the (110) and (022) facets of β-Cu2V2O7 using the density functional theory and find that the (110) orientation is more OER active than (022).

scholarly journals A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics

2017 ◽  
Vol 19 (29) ◽  
pp. 19150-19158 ◽  
Author(s):  
Mahdi Shirazi ◽  
Annemie Bogaerts ◽  
Erik C. Neyts
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Chemical Identifier

In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis.

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