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Theoretical rate constant of methane oxidation from the conventional transition-state theory

  • Claudia Aranda
  • Arlette Richaud
  • Francisco Méndez
  • Armando Domínguez
Original Paper
Part of the following topical collections:
  1. International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

Abstract

The potential energy surface for the first step of the methane oxidation CH4 + O2➔CH3 + HO2 was studied using the London-Eyring-Polanyi-Sato equation (LEPS) and the conventional transition-state theory (CTST). The calculated activation energy and rate constant values were in good agreement with the experimental and theoretical values reported in the literature using the shock tube technique and coupled cluster method respectively. The rate equation from CTST, although simple, provides good results to study the H-shift between methane and the oxygen molecules.

Keywords

Methane Oxidation Potential energy surface Reaction path 

Notes

Acknowledgments

The authors would like to thank CONACYT-México for scholarship number 207214 and 18053 and 163234 CONACYT-México project grant.

Supplementary material

894_2018_3829_MOESM1_ESM.docx (149 kb)
ESM 1 (DOCX 149 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Claudia Aranda
    • 1
  • Arlette Richaud
    • 1
  • Francisco Méndez
    • 1
  • Armando Domínguez
    • 1
  1. 1.Departamento de Química, División de Ciencias Básicas e IngenieríaUniversidad Autónoma Metropolitana-IztapalapaMéxico, D.F.México

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