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,...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 TiSe_(2) 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 TiSe_(2)/Au(111)provide a wonderful platform for the design of high-performance catalysts.展开更多
基金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)+1 种基金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.
文摘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 TiSe_(2) 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 TiSe_(2)/Au(111)provide a wonderful platform for the design of high-performance catalysts.
