@article{Song2022, 
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 Yu-Yang Zhang and Hongliang Lu and Xiao Lin and Shixuan Du and Hong-Jun Gao},
title = {Line defects in monolayer TiSe2 with adsorption of Pt atoms potentially enable excellent catalytic activity},
year = {2022},
journal = {Nano Research},
volume = {15},
number = {5},
pages = {4687-4692},
keywords = {hydrogen evolution reaction, density functional theory calculation, scanning tunneling microscope, line defects, monolayer titanium selenide (TiSe2)},
url = {https://www.sciopen.com/article/10.1007/s12274-021-4002-y},
doi = {10.1007/s12274-021-4002-y},
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 (|ΔGH|) 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 (|ΔGH| = 0.006 eV), which is much better than Pt metal (|ΔGH| = 0.09 eV). Line defects in monolayer TiSe2/Au(111) provide a wonderful platform for the design of high-performance catalysts.}
}