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Updated: May 31, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Dual active site and metal-substrate interface effect endow platinum-ruthenium/molybdenum carbide efficient
Hujing Ling1, Qiang Yuan1, Tian Sheng2
1State-Local Joint Laboratory for Comprehensive Utilization of Biomass, Center for R&D of Fine Chemicals, College of Chemistry and Chemical Engineering, Guizhou University, Guiyang, Guizhou Province 550025, PR China.
Abstract:
Exploring suitable dual active site and metal-substrate interface effect is essential for designing efficient and robust electrocatalysts across a wide pH range for the hydrogen evolution reaction (HER). Herein, alloyed platinum-ruthenium clusters supported on nanosheet-assembled molybdenum carbide microflowers (PtRu/Mo2C) are reported as efficient pH-universal electrocatalysts for HER. Due to dual active site and metal-substrate interface effect, the optimized Pt0.83Ru0.17/Mo2C electrocatalyst exhibits extremely low overpotentials (η10) of 9, 19, and 33 mV to deliver 10 mA cm-2 in 0.5 M H2SO4, 1.0 M KOH, and 1.0 M phosphate buffered electrolytes (PBS), outperforming the benchmark Pt electrocatalyst. In addition, Pt0.83Ru0.17/Mo2C achieves excellent stability of 200 h at a big current density of 500 mA cm-2 in the anionic exchange membrane water electrolyzer. Density functional theory (DFT) calculations and in situ Raman spectra reveal that the interaction of PtRu clusters with Mo2C substrate, while Ru modulates the electron cloud density of Pt, thus accelerating H2O dissociation and H* desorption on the surface of Pt0.83Ru0.17/Mo2C and thus synergistically enhancing the HER kinetics. The research opens up an efficient strategy to exploit cost-effective, high-performance, and pH-universal HER electrocatalyst while facilitating green hydrogen energy development.
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