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

Zhipeng Song; Juxia Yi; Jing Qi; Qi Zheng; Zhili Zhu; Lei Tao; Yun Cao; Yan Li; Zhaoyan Gao; Ruizi Zhang; Li Huang; Geng Li; Ziqiang Xu; Xu Wu; Yeliang Wang; Chengmin Shen; Yu Yang Zhang; Hongliang Lu; Xiao Lin; Shixuan Du; Hong Jun Gao

doi:10.1007/s12274-021-4002-y

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

Zhipeng Song, Juxia Yi, Jing Qi, Qi Zheng, Zhili Zhu, Lei Tao, Yun Cao, Yan Li, Zhaoyan Gao, Ruizi Zhang^*, Li Huang, Geng Li, Ziqiang Xu, Xu Wu, Yeliang Wang, Chengmin Shen, Yu Yang Zhang, Hongliang Lu^*, Xiao Lin^*, Shixuan DuHong Jun Gao

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

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 (∣∆G_H∣) 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 (∣∆G_H∣ = 0.006 eV), which is much better than Pt metal (∣∆G_H∣ = 0.09 eV). Line defects in monolayer TiSe₂/Au(111) provide a wonderful platform for the design of high-performance catalysts. [Figure not available: see fulltext.]

Original language	English
Pages (from-to)	4687-4692
Number of pages	6
Journal	Nano Research
Volume	15
Issue number	5
DOIs	https://doi.org/10.1007/s12274-021-4002-y
Publication status	Published - May 2022

Keywords

density functional theory calculation
hydrogen evolution reaction
line defects
monolayer titanium selenide (TiSe)
scanning tunneling microscope

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10.1007/s12274-021-4002-y

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Song, Z., Yi, J., Qi, J., Zheng, Q., Zhu, Z., Tao, L., Cao, Y., Li, Y., Gao, Z., Zhang, R., Huang, L., Li, G., Xu, Z., Wu, X., Wang, Y., Shen, C., Zhang, Y. Y., Lu, H., Lin, X., ... Gao, H. J. (2022). Line defects in monolayer TiSe₂ with adsorption of Pt atoms potentially enable excellent catalytic activity. Nano Research, 15(5), 4687-4692. https://doi.org/10.1007/s12274-021-4002-y

@article{09b90b5fd6f34b26b09603255d8baf9d,

title = "Line defects in monolayer TiSe2 with adsorption of Pt atoms potentially enable excellent catalytic activity",

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. [Figure not available: see fulltext.]",

keywords = "density functional theory calculation, hydrogen evolution reaction, line defects, monolayer titanium selenide (TiSe), scanning tunneling microscope",

author = "Zhipeng Song and Juxia Yi and Jing Qi and Qi Zheng and Zhili Zhu and Lei Tao and Yun Cao and Yan Li and Zhaoyan Gao and Ruizi Zhang and Li Huang and Geng Li and Ziqiang Xu and Xu Wu and Yeliang Wang and Chengmin Shen and Zhang, {Yu Yang} and Hongliang Lu and Xiao Lin and Shixuan Du and Gao, {Hong Jun}",

note = "Publisher Copyright: {\textcopyright} 2021, Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature.",

year = "2022",

month = may,

doi = "10.1007/s12274-021-4002-y",

language = "English",

volume = "15",

pages = "4687--4692",

journal = "Nano Research",

issn = "1998-0124",

publisher = "Tsinghua University Press",

number = "5",

}

Song, Z, Yi, J, Qi, J, Zheng, Q, Zhu, Z, Tao, L, Cao, Y, Li, Y, Gao, Z, Zhang, R, Huang, L, Li, G, Xu, Z, Wu, X , Wang, Y, Shen, C, Zhang, YY, Lu, H, Lin, X, Du, S & Gao, HJ 2022, 'Line defects in monolayer TiSe₂ with adsorption of Pt atoms potentially enable excellent catalytic activity', Nano Research, vol. 15, no. 5, pp. 4687-4692. https://doi.org/10.1007/s12274-021-4002-y

TY - JOUR

T1 - Line defects in monolayer TiSe2 with adsorption of Pt atoms potentially enable excellent catalytic activity

AU - Song, Zhipeng

AU - Yi, Juxia

AU - Qi, Jing

AU - Zheng, Qi

AU - Zhu, Zhili

AU - Tao, Lei

AU - Cao, Yun

AU - Li, Yan

AU - Gao, Zhaoyan

AU - Zhang, Ruizi

AU - Huang, Li

AU - Li, Geng

AU - Xu, Ziqiang

AU - Wu, Xu

AU - Wang, Yeliang

AU - Shen, Chengmin

AU - Zhang, Yu Yang

AU - Lu, Hongliang

AU - Lin, Xiao

AU - Du, Shixuan

AU - Gao, Hong Jun

PY - 2022/5

Y1 - 2022/5

N2 - 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. [Figure not available: see fulltext.]

AB - 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. [Figure not available: see fulltext.]

KW - density functional theory calculation

KW - hydrogen evolution reaction

KW - line defects

KW - monolayer titanium selenide (TiSe)

KW - scanning tunneling microscope

UR - http://www.scopus.com/inward/record.url?scp=85121372839&partnerID=8YFLogxK

U2 - 10.1007/s12274-021-4002-y

DO - 10.1007/s12274-021-4002-y

M3 - Article

AN - SCOPUS:85121372839

SN - 1998-0124

VL - 15

SP - 4687

EP - 4692

JO - Nano Research

JF - Nano Research

IS - 5

ER -

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

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Keywords

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