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

Authors

  • Hermina Lizzette C. Lim ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Allan Abraham B. Padama ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Shi-Hsin Lin ⋅ TW Department of Materials and Optoelectronic Science, National Sun Yat-sen University
  • Darwin B. Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

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 (ΔGH) 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 ΔGH. The HER performance of the defective ZrSTe with 5% tensile biaxial strain was found to be comparable to Pt.

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Article ID

SPP-2023-3F-03

Section

Condensed Matter Physics and Materials Science

Published

2023-07-08

How to Cite

[1]
HLC Lim, AAB Padama, S-H Lin, and DB Putungan, Hydrogen evolution reaction activity on 2D ZrSeTe Janus transition metal dichalcogenide: The case of pristine monolayer, with defect and with biaxial strain, Proceedings of the Samahang Pisika ng Pilipinas 41, SPP-2023-3F-03 (2023). URL: https://proceedings.spp-online.org/article/view/SPP-2023-3F-03.