Determination of pre-exponential factor and reaction mechanism in a model-free way

By Nicolas Sbirrazzuoli. 2020

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Abstract Four methods to compute the pre-exponential factor and the mathematical function that describe the reaction mechanism in a model-free way are proposed and their accuracies were estimated using a complex (multi-step) reaction mechanism that has been simulated. It is shown that the use of the compensation effect in association with Friedman’s or Vyazovkin’s isoconversional methods gives accurate results. Model-free estimation of these parameters can be an efficient tool for the elucidation of complex reaction mechanisms, in complementarity to the estimation of the effective activation energy dependency with temperature and extent of conversion.

Subfields: Catalysis, Materials Chemistry, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/7e03edcb8103f5187afd9f100e80182400f54ce9