Prediction of structured void-containing 1T-PtTe<sub>2</sub> monolayer with potential catalytic activity for hydrogen evolution reaction

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

Lei Bao¹, Zhang Yu-Yang^{1, 2}, Du Shi-Xuan^{1, 2, 3, †}

Stability of void-containing 1T-PtTe₂ monolayer. (a) Formation energy of void-containing 1T-PtTe₂ monolayer. The black square indicates the formation energy of bulk structures and are connected by blue lines. The bulk Pt–Te binary has multiple structures,^[46] chemical components from left to right are Pt, PtTe, Pt₃Te₄, Pt₂Te₃, PtTe₂, Te, respectively. The orange triangles represent formation energies of 2D structures. (b)–(c) Phonon dispersion of monolayer Pt₄Te₇ and α-Pt₄Te₆ along the high-symmetry directions of the Brillouin zone. (d) Snapshots of the equilibrium structure of Pt₄Te₇ monolayer at 400 K at the end of 10 ps first-principles molecular dynamics simulation.