Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review

Wang, Ruirui; Chen, Junjie; Zhao, Weilong; Zhang, Xinmin; Ran, Jingyu

doi:10.1007/s00214-019-2427-0

Cited by 3 publications

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“…In addition, our group has theoretically characterized the interaction between a single carbon atom and small iron atom clusters Fe n ( n = 1–13) . Likewise, theoretical and experimental studies have allowed studying TM clusters acting as catalysts in several processes. ,− Nowadays, the search of novel catalysts is pertinent and relevant, since the dissociation or adsorption of various kinds of contaminant molecules and greenhouse and toxic gases requires the chemical activation of their bonds. − …”

Section: Introductionmentioning

confidence: 99%

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach

et al. 2020

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The chemical activation of the carbon monoxide (CO) molecule on the surface of iron clusters Fe n (n = 1–20) is studied in this work. By means of density functional theory (DFT) all-electron calculations, we have found that the adsorption of CO over the bare magnetic Fe n (n = 1–20) clusters is thermochemically favorable. The Fe n –CO interaction increases the C–O bond length, from 1.128 ± 0.014 Å, for isolated CO, up to 1.251 Å, for Fe9CO. Also, the calculated wavenumbers associated with the stretching modes νCO are decreased, or red-shifted, as another indicator of the CO bond weakening, passing from 2099 ± 4 to 1438 cm–1. Markedly, wavenumbers of vibrational modes νCO agree admirably well in comparison with experimental results reported for Fe n CO (n = 1, 18–20), getting small errors below 2.6%. The C–O bond is enlarged on the Fe n CO (n = 1–20) composed systems, as the CO molecule increases its bonding, charge transference, and coordination with the iron cluster. Therefore, small bare iron particles Fe n (n = 1–20) can be proposed to promote the CO dissociation, especially Fe9CO, which has been proven to obtain the most prominent activation of the strong C–O bond by means of the charge transference from the metal core.

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Section: Introductionmentioning

confidence: 99%

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach

et al. 2020

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Effect of Pd doping on CH4 oxidation mechanism over Pt clusters: A systematic DFT study

Tang

Ran

et al. 2023

Molecular Catalysis

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C–H bond activation in light alkanes: a theoretical perspective

et al. 2021

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Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review

Cited by 3 publications

References 137 publications

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach

Effect of Pd doping on CH4 oxidation mechanism over Pt clusters: A systematic DFT study

C–H bond activation in light alkanes: a theoretical perspective

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Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review

Cited by 3 publications

References 137 publications

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, FenCO, n = 1–20. A Theoretical Approach

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, FenCO, n = 1–20. A Theoretical Approach

Effect of Pd doping on CH4 oxidation mechanism over Pt clusters: A systematic DFT study

C–H bond activation in light alkanes: a theoretical perspective

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Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach