Direct in-situ insights into the asymmetric surface reconstruction of rutile TiO2 (110)

Wentao Yuan, Bingwei Chen, Zhong-Kang Han (), Ruiyang You, Ying Jiang, Rui Qi, Guanxing Li, Hanglong Wu, Maria Veronica Ganduglia-Pirovano and Yong Wang ()
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Wentao Yuan: Zhejiang University
Bingwei Chen: Zhejiang University
Zhong-Kang Han: Zhejiang University
Ruiyang You: Zhejiang University
Ying Jiang: Zhejiang University
Rui Qi: Zhejiang University
Guanxing Li: Zhejiang University
Hanglong Wu: Zhejiang University
Maria Veronica Ganduglia-Pirovano: Institute of Catalysis and Petrochemistry, ICP-CSIC, C/Marie Curie 2
Yong Wang: Zhejiang University

Nature Communications, 2024, vol. 15, issue 1, 1-7

Abstract: Abstract The reconstruction of rutile TiO2 (110) holds significant importance as it profoundly influences the surface chemistry and catalytic properties of this widely used material in various applications, from photocatalysis to solar energy conversion. Here, we directly observe the asymmetric surface reconstruction of rutile TiO2 (110)-(1×2) with atomic-resolution using in situ spherical aberration-corrected scanning transmission electron microscopy. Density functional theory calculations were employed to complement the experimental observations. Our findings highlight the pivotal role played by repulsive electrostatic interaction among the small polarons −formed by excess electrons following the removal of neutral oxygen atoms− and the subsequent surface relaxations induced by these polarons. The emergence and disappearance of these asymmetric structures can be controlled by adjusting the oxygen partial pressure. This research provides a deeper understanding, prediction, and manipulation of the surface reconstructions of rutile TiO2 (110), holding implications for a diverse range of applications and technological advancements involving rutile-based materials.

Date: 2024
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DOI: 10.1038/s41467-024-46011-6

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