Modelling of NO Reduction on CeO2-Supported Pt and Pd Nanoclusters

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

doi:10.1080/00102202.2023.2239455

Modelling of NO Reduction on CeO2-Supported Pt and Pd Nanoclusters

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

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Abstract

The reduction mechanism of NO to N2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) is analyzed using density functional theory. Different NO decomposition and N2 formation pathways are evaluated, and the thermodynamically preferable paths are identified. The energy barrier of NO decomposition on Pt/CeO2 indicates that the rate of reaction via metallic cluster sites and the ceria oxygen vacancies are comparable. In contrast, the cluster metallic sites of the Pd/CeO2 induce a lower energy barrier of NO decomposition relative to the oxygen CeO2 vacancy sites. The N2 formation on the Pt/CeO2 preferentially occurs via the N–N association, whereas the N2O deoxidation is energetically preferred on the Pd/CeO2.

Original language	English (US)
Pages (from-to)	1-12
Number of pages	12
Journal	Combustion science and technology
DOIs	https://doi.org/10.1080/00102202.2023.2239455
State	Published - Jul 27 2023
Externally published	Yes

ASJC Scopus subject areas

Energy Engineering and Power Technology
General Physics and Astronomy
General Chemical Engineering
General Chemistry
Fuel Technology

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10.1080/00102202.2023.2239455

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@article{c3424127a8404845adaf9f75cf4af591,

title = "Modelling of NO Reduction on CeO2-Supported Pt and Pd Nanoclusters",

abstract = "The reduction mechanism of NO to N2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) is analyzed using density functional theory. Different NO decomposition and N2 formation pathways are evaluated, and the thermodynamically preferable paths are identified. The energy barrier of NO decomposition on Pt/CeO2 indicates that the rate of reaction via metallic cluster sites and the ceria oxygen vacancies are comparable. In contrast, the cluster metallic sites of the Pd/CeO2 induce a lower energy barrier of NO decomposition relative to the oxygen CeO2 vacancy sites. The N2 formation on the Pt/CeO2 preferentially occurs via the N–N association, whereas the N2O deoxidation is energetically preferred on the Pd/CeO2.",

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

note = "KAUST Repository Item: Exported on 2023-07-31 Acknowledged KAUST grant number(s): OSR-CRG2018-3042 Acknowledgements: The research reported in this work was funded by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST) under the Competitive Research Grant OSR-CRG2018-3042. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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doi = "10.1080/00102202.2023.2239455",

language = "English (US)",

pages = "1--12",

journal = "Combustion science and technology",

issn = "0010-2202",

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TY - JOUR

T1 - Modelling of NO Reduction on CeO2-Supported Pt and Pd Nanoclusters

AU - Li, Zuo

AU - Marei, Mohamed N.

AU - Masri, Assaad R.

AU - Montoya, Alejandro

N1 - KAUST Repository Item: Exported on 2023-07-31 Acknowledged KAUST grant number(s): OSR-CRG2018-3042 Acknowledgements: The research reported in this work was funded by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST) under the Competitive Research Grant OSR-CRG2018-3042. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2023/7/27

Y1 - 2023/7/27

N2 - The reduction mechanism of NO to N2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) is analyzed using density functional theory. Different NO decomposition and N2 formation pathways are evaluated, and the thermodynamically preferable paths are identified. The energy barrier of NO decomposition on Pt/CeO2 indicates that the rate of reaction via metallic cluster sites and the ceria oxygen vacancies are comparable. In contrast, the cluster metallic sites of the Pd/CeO2 induce a lower energy barrier of NO decomposition relative to the oxygen CeO2 vacancy sites. The N2 formation on the Pt/CeO2 preferentially occurs via the N–N association, whereas the N2O deoxidation is energetically preferred on the Pd/CeO2.

AB - The reduction mechanism of NO to N2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) is analyzed using density functional theory. Different NO decomposition and N2 formation pathways are evaluated, and the thermodynamically preferable paths are identified. The energy barrier of NO decomposition on Pt/CeO2 indicates that the rate of reaction via metallic cluster sites and the ceria oxygen vacancies are comparable. In contrast, the cluster metallic sites of the Pd/CeO2 induce a lower energy barrier of NO decomposition relative to the oxygen CeO2 vacancy sites. The N2 formation on the Pt/CeO2 preferentially occurs via the N–N association, whereas the N2O deoxidation is energetically preferred on the Pd/CeO2.

UR - http://hdl.handle.net/10754/693307

UR - https://www.tandfonline.com/doi/full/10.1080/00102202.2023.2239455

U2 - 10.1080/00102202.2023.2239455

DO - 10.1080/00102202.2023.2239455

M3 - Article

SN - 0010-2202

SP - 1

EP - 12

JO - Combustion science and technology

JF - Combustion science and technology

ER -

Modelling of NO Reduction on CeO2-Supported Pt and Pd Nanoclusters

Abstract

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