摘要
Two-dimensional(2D)transition metal dichalcogenides(TMDs)have attracted considerable attention because of their unique properties and great potential in nano-technology applications.Great efforts have been devoted to fabrication of novel structured TMD monolayers by modifying their pristine structures at the atomic level.Here we propose an intriguing structured 1T-PtTe2 monolayer as hydrogen evolution reaction(HER)catalyst,namely,Pt4Te7,using first-principles calculations.It is found that Pt4Te7 is a stable monolayer material verified by the calculation of formation energy,phonon dispersion,and ab initio molecular dynamics simulations.Remarkably,the novel structured void-containing monolayer exhibits superior catalytic activity toward HER compared with the pristine one,with a Gibbs free energy very close to zero(less than 0.07 eV).These features indicate that Pt4Te7 monolayer is a high-performance HER catalyst with a high platinum utilization.These findings open new perspectives for the functionalization of 2D TMD materials at an atomic level and its application in HER catalysis.
作者
Bao Lei
Yu-Yang Zhang
Shi-Xuan Du
雷宝;张余洋;杜世萱(Institute of Physics and University of Chinese Academy of Sciences,Chinese Academy of Sciences,Beijing 100190,China;CAS Center for Excellence in Topological Quantum Computation,Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China)
基金
Project supported by the National Key R&D Program of China(Grant Nos.2016YFA0202300,2018YFA0305800,and 2019YFA0308500)
the National Natural Science Foundation of China(Grant Nos.61888102,51872284,and 51922011)
the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB30000000).
