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Updated: Jun 3, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Metastable fcc-Ru/fcc-RuO2 Heterointerphase for Hydrogen Evolution
1School of Materials and Physics and Center of Mineral Resource Waste Recycling, Jiangsu Key Laboratory for Clean Utilization of Carbon Resources, China University of Mining and Technology, Xuzhou, Jiangsu 221116, People's Republic of China.
Abstract:
The metastable crystal structure is difficult to synthesize and maintain but normally acts as special active sites with improved functional properties. Herein, a moderate crystallographic transformation strategy is used to effectively synthesize metastable RuO2. By controlling the degree of oxidation, we constructed different heterophase Ru/RuO2 catalysts. The results show that the metastable fcc-Ru/fcc-RuO2 heterointerphase holds an improved crystal structure matching property accompanied by enhanced water dissociation and appropriate adsorption capacity for intermediates, achieving a current density of 10 mA cm-2 at a low potential of 11.2 mV. This study provides an effective extension for the crystal phase design of catalysts.
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