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The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study

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Abstract

The titanium dioxide (TiO2) surface is suitable as a substrate for single-atom catalysts (SACs) for oxygen reduction reaction (ORR). As a common defect on TiO2, oxygen vacancies may have a significant impact on the adsorption and activity of the adatoms. This work aims to investigate whether titanium dioxide containing surface oxygen vacancies is more suitable as a base material for SACs. This paper calculates the changes in the adsorption energy of the Pt atom and the energy of the d-band center on the perfect surface and the surface containing oxygen vacancies. Concerning the perfect surface, the surface containing oxygen vacancies fixes the Pt atom more firmly and increases the center energy of the d-band of Pt, thereby improving the performance of the Pt atom as SACs. Consequently, the (110) surface of rutile TiO2 with oxygen vacancies may be the best substrate for SACs.

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Funding

National Key Research and Development Program of China (No. 2018YFA0703702).

National Natural Science Foundation of China (No. 11874084).

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Authors and Affiliations

  1. School of Mathematics and Physics, University of Science and Technology Beijing, Beijing, 100083, People’s Republic of China

    Yongkang Zhang, Yuhang Wang, Kaibin Su & Fengping Wang

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  1. Yongkang Zhang
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  2. Yuhang Wang
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  3. Kaibin Su
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  4. Fengping Wang
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Contributions

Yongkang Zhang: data curation, formal analysis, writing—original draft, software, writing—review and editing.

Yuhang Wang: formal analysis, writing—review and editing.

Kaibin Su: software, writing—review and editing.

Fengping Wang: funding acquisition, supervision.

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Correspondence to Fengping Wang.

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The authors declare no competing interests.

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Zhang, Y., Wang, Y., Su, K. et al. The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study. J Mol Model 28, 175 (2022). https://doi.org/10.1007/s00894-022-05123-w

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