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

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.

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Investigation of 1,2,3-trialkylimidazolium ionic liquids: experiment and density functional theory calculations

New Journal of Chemistry ◽

10.1039/c6nj03009b ◽

2017 ◽

Vol 41 (2) ◽

pp. 650-660 ◽

Cited By ~ 7

Author(s):

Snežana Papović ◽

Milan Vraneš ◽

Stevan Armaković ◽

Sanja J. Armaković ◽

Katalin Mészáros Szécsényi ◽

...

Keyword(s):

Thermal Stability ◽

Density Functional Theory ◽

Ionic Liquids ◽

Thermogravimetric Analysis ◽

Density Functional ◽

Chemical Properties ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Density Measurements ◽

Physico Chemical

Physico-chemical properties, thermal stability and bonding in 1,2,3-trialkylimidazolium based ionic liquids (ILs) were investigated by viscosity and density measurements together with thermogravimetric analysis (TGA) and IR spectroscopy.

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Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

The Journal of Chemical Physics ◽

10.1063/1.4968037 ◽

2016 ◽

Vol 145 (20) ◽

pp. 204707 ◽

Cited By ~ 23

Author(s):

Cheng Lian ◽

Shuangliang Zhao ◽

Honglai Liu ◽

Jianzhong Wu

Keyword(s):

Density Functional Theory ◽

Ionic Liquids ◽

Electric Double Layer ◽

Density Functional ◽

Room Temperature ◽

Time Dependent ◽

Room Temperature Ionic Liquids ◽

Functional Theory ◽

Kinetics Of ◽

Dependent Density

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Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Chemistry of Materials ◽

10.1021/cm200679y ◽

2011 ◽

Vol 23 (11) ◽

pp. 2979-2986 ◽

Cited By ~ 218

Author(s):

Shyue Ping Ong ◽

Oliviero Andreussi ◽

Yabi Wu ◽

Nicola Marzari ◽

Gerbrand Ceder

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ionic Liquids ◽

Density Functional ◽

Room Temperature ◽

Density Functional Theory Calculations ◽

Room Temperature Ionic Liquids ◽

Functional Theory

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Density Functional Theory Calculations of the Effect of Fluorine Substitution on the Kinetics of Cyclopropylcarbinyl Radical Ring Openings

The Journal of Organic Chemistry ◽

10.1021/jo981594f ◽

1999 ◽

Vol 64 (2) ◽

pp. 540-546 ◽

Cited By ~ 19

Author(s):

Feng Tian ◽

Michael D. Bartberger ◽

William R. Dolbier

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Radical Ring ◽

Functional Theory ◽

Fluorine Substitution ◽

Kinetics Of

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Density Functional Theory Calculations of the Energetics and Kinetics of Jet Fuel Autoxidation Reactions§

Energy & Fuels ◽

10.1021/ef050348l ◽

2006 ◽

Vol 20 (2) ◽

pp. 488-497 ◽

Cited By ~ 23

Author(s):

Steven Zabarnick ◽

Donald K. Phelps

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Jet Fuel ◽

Functional Theory ◽

Kinetics Of

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Decomposition Kinetics of Perfluorinated Sulfonic Acids

10.26434/chemrxiv.8306414 ◽

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>

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Hydrocarbon decomposition kinetics on the Ir(111) surface

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07526j ◽

2018 ◽

Vol 20 (9) ◽

pp. 6083-6099 ◽

Cited By ~ 4

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.

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

Chemical Communications ◽

10.1039/d1cc00309g ◽

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.

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