1. Enhanced HER activity in Pd/Pt-decorated Janus XSeI (X = Sb, Bi) monolayers.
- Author
-
Prajapati, Utsav P., Shukla, Rishit S., Zala, Vidit B., Gupta, Sanjeev K., and Gajjar, P.N.
- Subjects
- *
GREEN fuels , *ELECTRONIC band structure , *DENSITY functional theory , *MACHINE learning , *GIBBS' free energy - Abstract
Hydrogen production using the photocatalysis approach is considered a feasible option for achieving a sustainable future. In this work, we conducted a comprehensive investigation into the hydrogen evolution reaction (HER) performance of the XSeI monolayers (where X represents either Sb or Bi) using density functional theory (DFT) calculations. We simulate and optimize the structural properties of the 2D XSeI Janus monolayers in its H-phase, ensuring stability through cohesive energy and phonon analysis. For SbSeI, the computed cohesive energy is − 2.06 eV, and for BiSeI, it is − 2.14 eV. Subsequently, we explored the electronic characteristics, including density of states (DOS) and electronic band structure. The various machine learning (ML) models were integrated into our approach for predicting the band gap of Janus monolayers. Employing DFT calculations, we systematically examined the HER activity of the XSeI monolayers, assessing its responsiveness to doping, with a particular focus on Pt and Pd atoms. The calculated Gibbs free energy for Pd–SbSeI and Pd–BiSeI is 0.33 eV while for Pt–SbSeI and Pt–BiSeI, it is − 0.23 eV and − 0.21 eV, respectively. The study not only contributes insights into the fundamental electronic and catalytic properties of the XSeI monolayers but also investigate the potential for enhancing its hydrogen evolution performance through strategic doping strategies. The study demonstrates the stability and electronic properties of XSeI Janus monolayers using DFT calculations. Employing the random forest model, we predict the band gap at the HSE level for both Janus monolayers. We explored HER activity, finding promising results with Pt and Pd atom doping, especially for Pt-doped XSeI. [Display omitted] • We focused on pristine and doped XSeI (X = Sb, Bi) Janus monolayers in their H-phase. • ML models have the capability to predict the band gap of any Janus monolayer. • The examination of hydrogen evolution reaction (HER) activity within both pristine and doped Janus monolayers XSeI. • To explores the possibilities of improving their hydrogen evolution performance via strategic doping. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF