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Line defects in monolayer TiSe2 with adsorption of Pt atoms potentially enable excellent catalytic activity

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Abstract

Two-dimensional (2D) materials with defects are desired for catalysis after the adsorption of monodispersed noble metal atoms. High-performance catalysts with the absolute value of Gibbs free energy (∣∆GH∣) close to zero, is one of the ultimate goals in the catalytic field. Here, we report the formation of monolayer titanium selenide (TiSe2) with line defects. The low-temperature scanning tunneling microscopy/spectroscopy (STM/S) measurements revealed the structure and electronic states of the line defect. Density functional theory (DFT) calculation results confirmed that the line defects were induced by selenium vacancies and the STM simulation was in good agreement with the experimental results. Further, DFT calculations show that monolayer TiSe2 with line defects have good catalytic activity for hydrogen evolution reaction (HER). If the defects are decorated with single Pt atom, the HER catalytic activity will be enhanced dramatically (∣∆GH∣ = 0.006 eV), which is much better than Pt metal (∣∆GH∣ = 0.09 eV). Line defects in monolayer TiSe2/Au(111) provide a wonderful platform for the design of high-performance catalysts.

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Acknowledgments

We thank Guangchao Chen for his help. This work was supported by the National Key R&D Program of China (Nos. 2019YFA0308500 and 2018YFA0305800), the National Natural Science Foundation of China (Nos. 61925111 and 61888102), Strategic Priority Research Program of Chinese Academy of Sciences (Nos. XDB28000000 and XDB30000000), the Fundamental Research Funds for the Central Universities, and CAS Key Laboratory of Vacuum Physics.

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  1. Zhipeng Song and Juxia Yi contributed equally to this work.

Authors and Affiliations

  1. Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing, 100190, China

    Zhipeng Song, Juxia Yi, Jing Qi, Qi Zheng, Zhili Zhu, Lei Tao, Yun Cao, Yan Li, Zhaoyan Gao, Ruizi Zhang, Li Huang, Geng Li, Chengmin Shen, Yu-Yang Zhang, Hongliang Lu, Xiao Lin, Shixuan Du & Hong-Jun Gao

  2. CAS Center for Excellence in Topological Quantum Computation, Chinese Academy of Sciences, Beijing, 100190, China

    Geng Li, Chengmin Shen, Yu-Yang Zhang, Hongliang Lu, Xiao Lin, Shixuan Du & Hong-Jun Gao

  3. Songshan Lake Materials Laboratory, Dongguan, 523808, China

    Geng Li, Shixuan Du & Hong-Jun Gao

  4. School of Information and Electronics, Beijing Institute of Technology, Beijing, 100081, China

    Ziqiang Xu, Xu Wu & Yeliang Wang

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  1. Zhipeng Song
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  2. Juxia Yi
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Correspondence to Ruizi Zhang, Hongliang Lu or Xiao Lin.

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Song, Z., Yi, J., Qi, J. et al. Line defects in monolayer TiSe2 with adsorption of Pt atoms potentially enable excellent catalytic activity. Nano Res. 15, 4687–4692 (2022). https://doi.org/10.1007/s12274-021-4002-y

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