Prediction of structured void-containing 1T-PtTe2 monolayer with potential catalytic activity for hydrogen evolution reaction*

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-PtTe 2 monolayer as hydrogen evolution reaction (HER) catalyst, namely, Pt 4 Te 7 , using first-principles calculations. It is found that Pt 4 Te 7 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 Pt 4 Te 7 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.