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A comparison of CO oxidation on cleaned ZnO \((10\overline{1 }0)\) surface and defective ZnO \((10\overline{1 }0)\) surface using density functional theory studies

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Abstract

In this work, we employed continuously the DFT calculations to study CO oxidation reaction on the defective ZnO \(\left(10\overline{1 }0\right)\) surface. The oxygen (O) atom was removed from cleaned surface ZnO \(\left(10\overline{1 }0\right)\) (CS-ZnO) to form the defective ZnO \(\left(10\overline{1 }0\right)\) surface (DS-ZnO), which contained an O vacancy defect. Hereafter, the formation of oxygen vacancy was found to increase the adsorption abilities of O2 and CO on DS-ZnO, in comparison to those on CS-ZnO. Many steps of elementary reactions including O2 and CO adsorption, reacting between CO and O to form CO2, and CO2 desorption on DS-ZnO were investigated and calculated in terms of the configurations, activation energy, and reaction energy, to which the reaction pathway of CO oxidation has been found. Based on this pathway, the calculation results of the rate controlling step of 0.84 eV corresponding to the exothermic reaction energy of 4.11 eV on DS-ZnO indicated that the CO oxidation on DS-ZnO was more thermodynamically favorable and less kinetically desirable than that on CS-ZnO. In addition, the natural bonds of O2 and CO adsorptions on DS-ZnO were also analyzed by the partial density of state (PDOS) and the electron density difference (EDD) contour plots.

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Data availability

The data used to support the findings of this study are available from the corresponding author upon request.

Code availability

Vienna ab initio Simulation Package (VASP) program.

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Acknowledgements

We are also grateful to the National Center of High-Performance Computing (NCHC) for donating computer time and facilities.

Funding

This work was financed by the Industrial University of Ho Chi Minh City in the project with the core of contractual 21/1H06.

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Authors and Affiliations

  1. Faculty of Chemical Engineering, Industrial University of Ho Chi Minh City, Ho Chi Minh City, Vietnam

    Vo Thanh Cong, Nguyen Van Son & Son Quynh Thai Pham

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  1. Vo Thanh Cong
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Contributions

Dr. Vo Thanh Cong: supervision, conceptualization, methodology, software, data analyses, writing the original draft, review and editing. Dr. Nguyen Van Son: review and editing. Dr. Son Quynh Thai Pham: supervision, writing, data analyses, review and editing.

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Correspondence to Vo Thanh Cong or Son Quynh Thai Pham.

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Cong, V.T., Van Son, N. & Pham, S.Q.T. A comparison of CO oxidation on cleaned ZnO \((10\overline{1 }0)\) surface and defective ZnO \((10\overline{1 }0)\) surface using density functional theory studies. J Mol Model 28, 12 (2022). https://doi.org/10.1007/s00894-021-05011-9

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