Abstract

Hydrogen production via the Hydrogen Evolution Reaction (HER) is crucial for sustainable energy, but its reliance on expensive Pt-based catalysts limits scalability. Here, we investigate the catalytic performance of Zr-doped $Ti_3C_2$ and $Ti_3CN$ MXenes using first-principles density functional theory (DFT). Our results show that Zr doping at 3% and 7% significantly enhances HER activity by reducing the work function to the optimal range of 3.5–4.5 eV and achieving near-zero Gibbs free energy ($\Delta G_H$ = 0.18–0.16 eV), ideal for efficient hydrogen adsorption and desorption. Bader charge analysis reveals substantial electron accumulation at Zr and N sites, facilitating charge transfer and improving catalytic performance. These findings establish Zr-doped MXenes as cost-effective, high-performance alternatives to noble metal catalysts, offering a scalable pathway toward green hydrogen production and next-generation electrocatalysts.

Shrestha Dutta

Research Scholar

My research interest covers the study of 2D energy materials like halides and carbides.

Rudra Banerjee

Assistant Professor, Computational Condensed Matter

My research interests include Computational Physics, disordered materials and thermodynamics.