Design of single-atom catalysts for NO oxidation using OH radicals

Yang, Weijie; Chen, Liugang; Jia, Zhenhe; Zhou, Binghui; Liu, Yanfeng; Wu, Chongchong; Gao, Zhengyang

doi:10.1039/d3ta05199d

J. Mater. Chem. A

2023

DOI: 10.1039/d3ta05199d

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Design of single-atom catalysts for NO oxidation using OH radicals

Weijie Yang,

Liugang Chen,

Zhenhe Jia

et al.

Abstract: Catalytic oxidation NO is an effective route for removing NO. However, achieving high oxidation efficiency of NO at a low temperature remains a great challenge. Therefore, the challenge for NO...

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2024

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Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H₂O₂ via the Tri-activity Volcano Plot

Yang,

Li,

Shi

et al. 2024

J. Phys. Chem. C

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The recently emerging single-atom catalysts (SACs) are proposed as promising candidates for the catalytic oxidation of NO in the field of NO pollutant reduction from coal-fired power stations. However, due to the lack of theoretical model guidance, achieving efficient catalytic oxidation of NO at room temperature still remains a major concern. Thus, in this study, the reaction pathways for the catalytic oxidation of NO by OOH radicals on eight TM−N 4 −C (TM = Sc, Cr, Mn, Fe, Co, Ni, Cu, and Zn) were investigated based on density functional theory calculations. Based on the Bronsted−Evans−Polanyi linear relationship and microkinetic simulations, the activity volcano plot model for the catalytic oxidation of NO by OOH has been successfully established and validated. The Fe−N 4 −C and Mn−N 4 −C catalysts showed higher reactivities among these catalysts. The energy barriers for the rate-determining steps of these two catalysts were 0.14 and 0.30 eV, respectively, illustrating that catalytic oxidation of NO is feasible at room temperature. Significantly, a tri-activity volcano plot was constructed based on the unified activity descriptor of O adsorption energy for guiding the design of SACs in H 2 O 2 catalytic oxidation of NO. The pathway of catalytic oxidation NO by OOH radicals is the dominant route in the system of SACs for the catalytic oxidation of NO by H 2 O 2 . The analysis of Bader charge and electronegativity revealed a linear correlation between the structural properties of the catalysts and the catalytic activity descriptor, which can be used to quickly predict the reactivity of SACs with different coordination environments. This work provides a new pathway for the current NO oxidation and guides future work on catalyst screening and experimental preparation.

show abstract

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H₂O₂ via the Tri-activity Volcano Plot

Yang,

Li,

Shi

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

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Design of single-atom catalysts for NO oxidation using OH radicals

Abstract: Catalytic oxidation NO is an effective route for removing NO. However, achieving high oxidation efficiency of NO at a low temperature remains a great challenge. Therefore, the challenge for NO...

Cited by 1 publication

References 65 publications

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H₂O₂ via the Tri-activity Volcano Plot

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H₂O₂ via the Tri-activity Volcano Plot

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Design of single-atom catalysts for NO oxidation using OH radicals

Abstract: Catalytic oxidation NO is an effective route for removing NO. However, achieving high oxidation efficiency of NO at a low temperature remains a great challenge. Therefore, the challenge for NO...

Cited by 1 publication

References 65 publications

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H2O2 via the Tri-activity Volcano Plot

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H2O2 via the Tri-activity Volcano Plot

Contact Info

Product

Resources

About

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H₂O₂ via the Tri-activity Volcano Plot

Probing into the Catalytic Activity of Single-Atom Catalysts for NO Oxidation by H₂O₂ via the Tri-activity Volcano Plot