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Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study

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Abstract

Oxygen vacancy (Ov) as well as Ov migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native Ov in SA-Pt/rutile TiO2(110) surface, as well as their synergetic effect on water dissociation are investigated by density functional theory (DFT) calculations. We show that importing Pt atom as Pt-ads, Pt2c, Pt5c and Pt6c modes could decelerate the Ov migration effectively, especially in Pt6c mode. Under oxygen-rich conditions, Pt6c substitution could make oxygen Ov formation easier, but migration harder. On Pt6c/Ti1−yO2−x1(110) surface, as a bimetal center, Pt4c-Ti5c concave could not make water dissociation process easier; however, the O2c closed to Pt become a good proton acceptor to make water dissociation on Ti5c-O2c more convenient with the aid of topmost Ti5c.

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Acknowledgments

This work is supported by the 2115 Talent Development Program of China Agricultural University.

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Authors and Affiliations

  1. Department of Chemistry, China Agricultural University, Beijing, 100193, China

    Xiaoyang Wang & Wenming Sun

  2. Dassault Systemes (Shanghai) Information Technology Co., Ltd., Shanghai, 200120, China

    Liang Zhang

  3. Department of Chemistry, Shandong University, Jinan, 250100, China

    Yuxiang Bu

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Wang, X., Zhang, L., Bu, Y. et al. Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study. Nano Res. 15, 669–676 (2022). https://doi.org/10.1007/s12274-021-3542-5

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