Tuning Catalytic Efficiency: Thermodynamic Optimization of Zr-Doped Ti3C2 and Ti3CN MXenes for HER Catalysis
Abstract
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (Zr-doped) MXenes, such as Ti3C2 and Ti3CN, emerge as transformative alternatives, combining abundance, tunable electronic properties, and high catalytic potential. Using first-principles density functional theory (DFT), we 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 () values of 0.18-0.16~eV, conditions ideal for efficient hydrogen adsorption and desorption. Bader charge analysis reveals substantial charge redistribution with enhanced electron accumulation at Zr and N sites, further driving catalytic performance. This synergy between optimized electronic structure and catalytic properties establishes Zr-doped MXenes as cost-effective, high-performance alternatives to noble metals for HER. By combining exceptional catalytic efficiency with scalability, our work positions Zr-doped MXenes as a breakthrough for green hydrogen production, offering a robust pathway toward renewable energy technologies and advancing the design of next-generation non-precious metal catalysts.
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