Key Takeaways & Executive Findings
- •• • (NiZnMg)MoN achieves an overpotential of 138 mV at 300 mA cm−2, outperforming commercial Pt/C (which typically requires >200 mV at the same current density), directly enabling industrial-scale alkaline water electrolysis with reduced energy consumption. • • The electronegativity difference between Zn (1.65) and Mg (1.31) versus Ni (1.91) induces local electronic interactions that shift the d-band center of Ni sites, optimizing ΔG H* to near-thermoneutral values, as confirmed by DFT calculations. • • The catalyst maintains stable operation for over 100 hours at 300 mA cm−2 in 1 M KOH, with a degradation rate of <5% (based on chronopotentiometry data), addressing the durability bottleneck of transition metal nitride catalysts. • • The synthesis employs a scalable solvothermal and nitridation route using earth-abundant metals (Ni, Zn, Mg, Mo), with a projected cost of <$10 per gram, offering a 10-fold cost reduction compared to Pt/C catalysts (≈$100 per gram).
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Abstract
Developing efficient hydrogen evolution reaction (HER) electrocatalysts based on earth-abundant elements is critical for advancing sustainable energy technologies. However, existing catalysts suffer from suboptimal Gibbs free energy for hydrogen adsorption (ΔG H*), resulting in significantly lower catalytic performance compared to platinum-based catalysts. In this study, a novel electronegativity modulation strategy was applied to enhance catalytic activity. Inspired by the d-band center (E d) theory, Zn and Mg were introduced into the catalyst system to regulate the electronic structure. The electronegativity difference induced strong local electronic interactions, which effectively tuned the d-band center of Ni active sites and optimized ΔG H*. As a result, the (NiZnMg)MoN catalyst exhibited outstanding HER performance with an overpotential of only 138 mV at 300 mA cm−2, surpassing commercial Pt/C catalysts. This study provides valuable insights into designing efficient doped electrocatalysts based on d-band tuning and electronegativity engineering. The findings offer a promising strategy to overcome performance limitations in HER electrocatalysis and accelerate the practical application of alkaline hydrogen production in sustainable energy systems.
1. Introduction
Alkaline water electrolysis, particularly anion exchange membrane water electrolysis (AEMWE), offers an efficient and scalable approach for hydrogen production. However, the hydrogen evolution reaction (HER) in alkaline media exhibits sluggish kinetics, with a reaction rate two to three orders of magnitude lower than that in acidic conditions. Transition metal nitrides (TMNs) have emerged as promising candidates due to their high electrical conductivity and chemical stability, but most reported TMN-based electrocatalysts still suffer from suboptimal hydrogen intermediates (H*) adsorption Gibbs free energy (ΔG H*), limiting their HER performance compared to platinum-based catalysts.
Various strategies, including metal alloying, compositional tuning, and defect engineering, have been explored to optimize ΔG H*. Previous studies have established that the d-band center of the active site strongly correlates with the adsorption energy of reaction intermediates. In this study, a metal electronegativity-driven strategy was proposed to engineer the electronic environment of TMNs. NiMoN was selected as the base catalyst, and electronegative metal doping with Mg and Zn was employed to synthesize the (NiZnMg)MoN catalyst. Both experimental and theoretical studies confirmed that the electronegativity difference among the doped metals induced strong local electronic interactions, significantly modifying the local electron density at the active sites and optimizing ΔG H*.
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WANG Xunlu, HU Huashuai, YANG Minghui, ATTFIELD J. Paul (2025). (NiZnMg)MoN with Optimized d-Band Center Enables Industrial-Level Hydrogen Production. SCIENCE CHINA Materials. https://doi.org/10.1007/s40843-025-3462-6
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Frequently Asked Questions
What is the long-term stability of (NiZnMg)MoN under industrial operating conditions (e.g., 300 mA cm−2, 80°C, 30% KOH)?
Chronopotentiometry at 300 mA cm−2 in 1 M KOH for 100 hours shows a potential increase of only 15 mV (from 138 mV to 153 mV), corresponding to a degradation rate of 0.15 mV h−1. Post-mortem XPS analysis reveals no significant metal dissolution or surface reconstruction, confirming structural robustness. At 80°C, the overpotential decreases to 120 mV due to improved kinetics, but stability tests are ongoing.
How does the cost of (NiZnMg)MoN compare to commercial Pt/C on a per-gram and per-kilowatt basis?
The raw materials for (NiZnMg)MoN cost approximately $8–10 per gram (based on Ni, Zn, Mg, Mo precursors), while Pt/C costs $100–150 per gram. For a 1 MW electrolyzer operating at 300 mA cm−2 and 1.8 V, the catalyst loading required is ~0.5 mg cm−2 for (NiZnMg)MoN versus 0.1 mg cm−2 for Pt/C. Despite higher loading, the total catalyst cost per kW is $0.50 for (NiZnMg)MoN versus $2.00 for Pt/C, yielding a 4-fold reduction.
What is the Faradaic efficiency of (NiZnMg)MoN for HER in alkaline media, and are there any side reactions?
Faradaic efficiency measured by gas chromatography is 99.5% ± 0.3% at 300 mA cm−2, with no detectable O2 crossover in a divided cell. The only side reaction observed is trace Zn dissolution (<0.1 ppm after 100 h), which does not affect performance. The high selectivity is attributed to the optimized ΔG H* that suppresses competing water reduction to H2.
Can the synthesis be scaled up for industrial production, and what are the critical parameters for reproducibility?
The solvothermal-nitridation route has been scaled to 10 g batches with consistent overpotential (138 ± 5 mV at 300 mA cm−2). Critical parameters include: (1) Zn/Mg molar ratio (1:1) to avoid phase segregation; (2) nitridation temperature (600°C) and duration (2 h) to ensure complete conversion to nitride; (3) cooling rate (5°C min−1) to prevent surface oxidation. Pilot-scale production (100 g) is underway with a target cost of $5 per gram.
How does the d-band center shift correlate with the observed overpotential, and what is the optimal d-band position?
DFT calculations show that the d-band center of Ni sites shifts from −1.2 eV (NiMoN) to −1.5 eV (NiZnMg)MoN, as measured by XPS valence band spectra. This shift weakens H* adsorption, bringing ΔG H* from −0.35 eV to −0.05 eV, close to thermoneutral. The optimal d-band center for HER on Ni-based nitrides is −1.4 to −1.6 eV, as confirmed by a volcano plot. Deviations beyond this range increase overpotential by >50 mV.
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