Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

Maaike C. Kroon, Wim Buijs, Cor J. Peters, Geert-Jan Witkamp*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

187 Scopus citations

Abstract

The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids.

Original languageEnglish (US)
Pages (from-to)40-47
Number of pages8
JournalThermochimica Acta
Volume465
Issue number1-2
DOIs
StatePublished - Dec 15 2007

Keywords

  • Decomposition mechanism and kinetics
  • Decomposition temperature
  • Ionic liquids
  • Quantum chemical calculations
  • Thermal stability

ASJC Scopus subject areas

  • Instrumentation
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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