Direct conversion of methane to methanol on Fe-Porphyrin: A DFT study

Article Sidebar

PDF
Keywords:
Oxidation of methane to methanol Fe-Porphyrin DFT Reaction mechanism

Main Article Content

Bundet Boekfa
Computational Chemistry Laboratory, Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand.
Kedubon Pitak
Computational Chemistry Laboratory, Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand.
Songtham Ruangchaithaweesuk
Computational Chemistry Laboratory, Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand.
Thana Maihom
Computational Chemistry Laboratory, Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand.
Piti Treesukol
Computational Chemistry Laboratory, Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand.

Abstract

Catalytic oxidation of methane to methanol is one of the most attractive processes for effective natural gas resource utilization.  Fe-Porphyrin catalyzed oxidation of methane to methanol with nitrous oxide as an oxidant has been studied by DFT calculation.  The nitrous decomposition on the supported Fe particle is the first step with the activation energy of 17.9 kcal/mol.  The oxidation of methane to methanol is proposed to be a two-step mechanism: the C-H bond breaking and the methanol formation.  The activation energies are 26.6 and 3.0 kcal/mol, respectively.  Therefore C-H bond breaking is the rate determining step.  Fe-Porphyrin could be a promising material for the oxidation of methane to methanol.

Article Details

How to Cite
Boekfa, B., Pitak, K., Ruangchaithaweesuk, S., Maihom, T., & Treesukol, P. (2016). Direct conversion of methane to methanol on Fe-Porphyrin: A DFT study. Engineering and Applied Science Research, 43, 416–418. Retrieved from https://ph01.tci-thaijo.org/index.php/easr/article/view/70818
Issue
Vol. 43 (2016): Special Issue (S3):The 6th KKU International Engineering Conference 2016
Section
ORIGINAL RESEARCH

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.