Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation

Qian Mao, Adri C.T. Van Duin, K. H. Luo

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

CH4 oxidations by Pd-based catalyst with and without oxygen coating were studied using ReaxFF Molecular Dynamics simulations. Results revealed the complete dynamic process of the catalytic oxidations at the atomic delineating the underlying mechanisms both qualitatively and quantitatively. Oxygen molecules were easier to be adsorbed on both bare and oxygen-coated Pd surfaces than CH4. Comparison of the adsorptive dissociation of CH4 over Pd nanoparticles with various levels of oxygen coverage showed that it was easier for the adsorptive dissociation of CH4 on oxygen-coated Pd nanoparticles than on bare ones at low temperatures. The CH4 dissociation rate increased with increasing temperature and is sensitive to the level of oxygen coverage on the surface. Additionally the activation energies for the adsorptive dissociation of CH4 were determined by fixed-temperature simulations from 400 K to 1000 K through the changes of CH4 concentration.

Original languageEnglish (US)
Pages (from-to)4339-4346
Number of pages8
JournalProceedings of the Combustion Institute
Volume36
Issue number3
DOIs
StatePublished - Jan 1 2017

Fingerprint

Methane
Palladium
Molecular dynamics
palladium
methane
Oxygen
molecular dynamics
catalysts
Oxidation
oxidation
Catalysts
Computer simulation
oxygen
dissociation
simulation
Nanoparticles
nanoparticles
Catalytic oxidation
Temperature
Activation energy

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

Cite this

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abstract = "CH4 oxidations by Pd-based catalyst with and without oxygen coating were studied using ReaxFF Molecular Dynamics simulations. Results revealed the complete dynamic process of the catalytic oxidations at the atomic delineating the underlying mechanisms both qualitatively and quantitatively. Oxygen molecules were easier to be adsorbed on both bare and oxygen-coated Pd surfaces than CH4. Comparison of the adsorptive dissociation of CH4 over Pd nanoparticles with various levels of oxygen coverage showed that it was easier for the adsorptive dissociation of CH4 on oxygen-coated Pd nanoparticles than on bare ones at low temperatures. The CH4 dissociation rate increased with increasing temperature and is sensitive to the level of oxygen coverage on the surface. Additionally the activation energies for the adsorptive dissociation of CH4 were determined by fixed-temperature simulations from 400 K to 1000 K through the changes of CH4 concentration.",
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Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation. / Mao, Qian; Van Duin, Adri C.T.; Luo, K. H.

In: Proceedings of the Combustion Institute, Vol. 36, No. 3, 01.01.2017, p. 4339-4346.

Research output: Contribution to journalArticle

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