Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces

Xuesong Cao; Chenxi Zhang; Zehua Wang; XIAOMIN SUN

doi:10.3390/ijms20246129

journal article Open Access Dec 05, 2019

Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces

Xuesong Cao

Chenxi Zhang

Zehua Wang

XIAOMIN SUN

International Journal of Molecular Sciences Vol. 20 No. 24 pp. 6129 · MDPI AG

View at Publisher Save 10.3390/ijms20246129

Abstract

Due to the large population of vehicles, significant amounts of carbon monoxide (CO), nitrogen oxides (NOx), and unburned hydrocarbons (HC) are emitted into the atmosphere, causing serious pollution to the environment. The use of catalysis prevents the exhaust from entering the atmosphere. To better understand the catalytic mechanism, it is necessary to establish a detailed chemical reaction mechanism. In this study, the adsorption behaviors of CO and NO, the reaction of NO reduction with CO on the ZrO2 (110) and (111) surfaces was performed through periodic density functional theory (DFT) calculations. The detailed mechanism for CO2 and N2 formation mainly involved two intermediates N2O complexes and NCO species. Moreover, the existence of oxygen vacancies was crucial for NO reduction reactions. From the calculated energy, it was found that the pathway involving NCO intermediate interaction occurring on the ZrO2 (110) surface was most favorable. Gas phase N2O formation and dissociation were also considered in this study. The results indicated the role of reaction intermediates NCO and N2O in catalytic reactions, which could solve the key scientific problems and disputes existing in the current experiments.

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References

Details

Published: Dec 05, 2019
Vol/Issue: 20(24)
Pages: 6129
License: View

Authors

X

Xuesong Cao

Environment Research Institute, Shandong University, Qingdao 266200, China

C

Chenxi Zhang

College of Biological and Environmental Engineering, Binzhou University, Binzhou 256600, China

Z

Zehua Wang

Environment Research Institute, Shandong University, Qingdao 266200, China

X

XIAOMIN SUN

Environment Research Institute, Shandong University, Qingdao 266200, China

Funding

National Natural Science Foundation of China Award: 21607011

Natural Science Foundation of Shandong Province Award: ZR2018MB043

Key Research and Development Project of Shandong Province Award: 2019GSF109021

The Fundamental Research Funds of Shandong University Award: 2018JC027

Cite This Article

Xuesong Cao, Chenxi Zhang, Zehua Wang, et al. (2019). Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces. International Journal of Molecular Sciences, 20(24), 6129. https://doi.org/10.3390/ijms20246129

Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces

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