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Updated: Aug 6, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Interfacial water modulation through Lewis acid-base pairs for efficient hydrogen evolution in seawater
Hongxiang Ma1, Rui Zhang2, Yuxin Zhang2
1Key Laboratory of Ecochemical Engineering, International Science and Technology Cooperation Base of Ecochemical Engineering and Green Manufacturing, College of Biological Engineering, Qingdao University of Science and Technology, Qingdao 266042, Shandong, China.
This study introduces a novel Nb-Ni5P4 catalyst that enhances hydrogen production in seawater by preventing corrosion and precipitation. The catalyst demonstrates superior performance and stability for efficient seawater electrolysis.
Area of Science:
- Electrochemistry
- Materials Science
- Catalysis
Background:
- Seawater electrolysis faces challenges from chloride corrosion and hydroxide precipitation.
- Developing robust catalysts is crucial for efficient hydrogen production.
Purpose of the Study:
- To design a catalyst resistant to corrosion and precipitation for seawater electrolysis.
- To enhance hydrogen evolution reaction (HER) kinetics and catalyst stability.
Main Methods:
- Incorporation of high-valent Niobium (Nb) into Ni5P4 catalyst.
- Lewis acid-base synergistic regulation of interfacial water structure.
- In-situ characterization and Density Functional Theory (DFT) calculations.
- Bubble dynamics visualization.
Main Results:
- Nb-Ni5P4 exhibits dual active sites, enhancing water dissociation and HER kinetics.
- The catalyst suppresses chloride adsorption and hydroxide precipitation.
- Achieved high current densities (1000 mA cm⁻² at 333 mV in alkaline seawater) and stability (>500 h in AEM).
Conclusions:
- Nb-Ni5P4 offers a new design for efficient, corrosion-resistant, and scale-resistant seawater hydrogen production.
- The study establishes a Lewis acid-base dual-site and interfacial fluid dynamics regulation mechanism.
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