Micro-kinetics of ethylene and methane oxidation on platinum

Zuo Li; Mohamed N. Marei; Aamir Farooq; Assaad R. Masri; Alejandro Montoya

doi:10.1016/j.cej.2023.142608

Micro-kinetics of ethylene and methane oxidation on platinum

Zuo Li, Mohamed N. Marei, Aamir Farooq, Assaad R. Masri, Alejandro Montoya

Research output: Contribution to journal › Article › peer-review

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Abstract

The kinetics of ethylene (C2H4) and methane (CH4) on platinum (Pt) is investigated in an isothermal Pt microtube. A micro-kinetic model of C1 and C2 hydrocarbon oxidation on the Pt(1 1 1) surface established using density functional theory is tuned and validated based on experimental results obtained from the Pt microtube. Density functional theory (DFT) modelling is carried out to evaluate the Pt(1 1 1) surface coverage of selected species on the thermochemistry and kinetics. The model reasonably predicts the conversion temperature and carbon selectivity of C2H4 and CH4 oxidation under various fuel-oxygen ratios. Micro-kinetic analysis based on this model illustrates that the formation of hydrocarbon oxygenates intermediates is essential, which makes the activity of surface oxygen species decisive in the catalytic activity.

Original language	English (US)
Pages (from-to)	142608
Journal	Chemical Engineering Journal
Volume	464
DOIs	https://doi.org/10.1016/j.cej.2023.142608
State	Published - Apr 2 2023

ASJC Scopus subject areas

Environmental Chemistry
General Chemical Engineering
General Chemistry
Industrial and Manufacturing Engineering

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10.1016/j.cej.2023.142608

https://repository.kaust.edu.sa/bitstream/10754/690924/1/1-s2.0-S1385894723013396-main.pdf

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title = "Micro-kinetics of ethylene and methane oxidation on platinum",

abstract = "The kinetics of ethylene (C2H4) and methane (CH4) on platinum (Pt) is investigated in an isothermal Pt microtube. A micro-kinetic model of C1 and C2 hydrocarbon oxidation on the Pt(1 1 1) surface established using density functional theory is tuned and validated based on experimental results obtained from the Pt microtube. Density functional theory (DFT) modelling is carried out to evaluate the Pt(1 1 1) surface coverage of selected species on the thermochemistry and kinetics. The model reasonably predicts the conversion temperature and carbon selectivity of C2H4 and CH4 oxidation under various fuel-oxygen ratios. Micro-kinetic analysis based on this model illustrates that the formation of hydrocarbon oxygenates intermediates is essential, which makes the activity of surface oxygen species decisive in the catalytic activity.",

author = "Zuo Li and Marei, {Mohamed N.} and Aamir Farooq and Masri, {Assaad R.} and Alejandro Montoya",

note = "KAUST Repository Item: Exported on 2023-04-10 Acknowledged KAUST grant number(s): OSR-CRG2018-3042 Acknowledgements: This research was supported by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST) under the Competitive Research Grant OSR-CRG2018-3042. The Australian authors acknowledge the support of the University of Sydney. The computational resources are provided by the University of Sydney High-Performance Computer Artemis and Australian National Computation Infrastructure.",

year = "2023",

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doi = "10.1016/j.cej.2023.142608",

language = "English (US)",

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AU - Li, Zuo

AU - Marei, Mohamed N.

AU - Farooq, Aamir

AU - Masri, Assaad R.

AU - Montoya, Alejandro

N1 - KAUST Repository Item: Exported on 2023-04-10 Acknowledged KAUST grant number(s): OSR-CRG2018-3042 Acknowledgements: This research was supported by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST) under the Competitive Research Grant OSR-CRG2018-3042. The Australian authors acknowledge the support of the University of Sydney. The computational resources are provided by the University of Sydney High-Performance Computer Artemis and Australian National Computation Infrastructure.

PY - 2023/4/2

Y1 - 2023/4/2

N2 - The kinetics of ethylene (C2H4) and methane (CH4) on platinum (Pt) is investigated in an isothermal Pt microtube. A micro-kinetic model of C1 and C2 hydrocarbon oxidation on the Pt(1 1 1) surface established using density functional theory is tuned and validated based on experimental results obtained from the Pt microtube. Density functional theory (DFT) modelling is carried out to evaluate the Pt(1 1 1) surface coverage of selected species on the thermochemistry and kinetics. The model reasonably predicts the conversion temperature and carbon selectivity of C2H4 and CH4 oxidation under various fuel-oxygen ratios. Micro-kinetic analysis based on this model illustrates that the formation of hydrocarbon oxygenates intermediates is essential, which makes the activity of surface oxygen species decisive in the catalytic activity.

AB - The kinetics of ethylene (C2H4) and methane (CH4) on platinum (Pt) is investigated in an isothermal Pt microtube. A micro-kinetic model of C1 and C2 hydrocarbon oxidation on the Pt(1 1 1) surface established using density functional theory is tuned and validated based on experimental results obtained from the Pt microtube. Density functional theory (DFT) modelling is carried out to evaluate the Pt(1 1 1) surface coverage of selected species on the thermochemistry and kinetics. The model reasonably predicts the conversion temperature and carbon selectivity of C2H4 and CH4 oxidation under various fuel-oxygen ratios. Micro-kinetic analysis based on this model illustrates that the formation of hydrocarbon oxygenates intermediates is essential, which makes the activity of surface oxygen species decisive in the catalytic activity.

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U2 - 10.1016/j.cej.2023.142608

DO - 10.1016/j.cej.2023.142608

M3 - Article

SN - 1385-8947

VL - 464

SP - 142608

JO - Chemical Engineering Journal

JF - Chemical Engineering Journal

ER -

Micro-kinetics of ethylene and methane oxidation on platinum

Abstract

ASJC Scopus subject areas

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