Hydrogen evolution reaction activity on 2D ZrSeTe Janus transition metal dichalcogenide: The case of pristine monolayer, with defect and with biaxial strain

Abstract

In this work, the hydrogen evolution reaction (HER) activity of the asymmetric two-dimensional (2D) Janus transition metal dichalcogenide (TMD) ZrSTe was obtained using density functional theory (DFT) based calculations. The Gibbs free energy of hydrogen adsorption (ΔG_H) of the pristine ZrSTe, with sulfur vacancy defect, and with tensile biaxial strain were calculated. It was found that the Gibbs free energy of the pristine ZrSTe was relatively high, but the introduction of a sulfur vacancy defect significantly improved its hydrogen adsorption capability, resulting in a 98% decrease in ΔG_H. The HER performance of the defective ZrSTe with 5% tensile biaxial strain was found to be comparable to Pt.