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Oxygen Doping to Optimize Atomic Hydrogen Binding Energy on NiCoP for Highly Efficient Hydrogen Evolution.
Chunlei Liu1,2, Gong Zhang3, Li Yu1,2
1State Key Laboratory of Environmental Aquatic Chemistry, Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085, P. R. China.
Oxygen doping in NiCoP optimizes hydrogen binding energy for efficient hydrogen evolution reaction (HER) catalysis. This novel approach yields a highly stable and cost-effective electrocatalyst for clean hydrogen production.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Efficient hydrogen evolution reaction (HER) electrocatalysts require optimal atomic hydrogen binding energy (ΔGH* ≈ 0 eV).
- Developing cost-effective and industrially viable alternatives for optimizing ΔGH* is crucial for widespread hydrogen production.
- Current catalysts often face limitations in activity, stability, or economic feasibility.
Purpose of the Study:
- To theoretically demonstrate and experimentally validate oxygen doping in NiCoP as a strategy to optimize atomic hydrogen binding energy.
- To investigate the impact of controlled oxygen doping on the electrocatalytic performance of NiCoP for HER.
- To explore the potential of oxygen-doped NiCoP as an efficient and stable electrocatalyst in alkaline and neutral media.
Main Methods:
- Density Functional Theory (DFT) calculations to predict the effect of oxygen doping on ΔGH*.
- Fabrication of NiCoP electrodes with controlled oxygen doping by adjusting the reducing atmosphere.
- Electrochemical characterization, including overpotential and Tafel slope measurements, to evaluate HER performance.
- In situ Raman spectroscopy to analyze surface species and reaction mechanisms.
Main Results:
- DFT calculations predicted optimized ΔGH* on Co and P sites in oxygen-doped NiCoP (|ΔGH*| = 0.08, 0.12 eV).
- Optimal oxygen-doped NiCoP (≈0.98% O) exhibited low HER overpotentials (44 mV in alkaline, 51 mV in neutral media @ 10 mA cm-2) and small Tafel slopes (38.6 mV dec-1 alkaline, 79.2 mV dec-1 neutral).
- The material demonstrated excellent long-term stability (30 h in alkaline medium) and a low formation overpotential for NiCo-phosphate species.
Conclusions:
- Oxygen doping is an effective strategy to tune the atomic hydrogen binding energy in NiCoP, enhancing HER activity.
- The optimized oxygen-doped NiCoP nanowire array presents a highly efficient, stable, and promising electrocatalyst for hydrogen evolution.
- The findings offer a viable pathway for developing economical and industrially relevant electrocatalysts for sustainable hydrogen production.
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