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Updated: Apr 1, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Beyond Electronic Interaction: Ru Sub-Nanoparticles Reconfiguring Interfacial Water on Ru-Co Diatomic Sites for
Xiangrong Jin1, Yafei Liu1, Hao Sun1
1State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing, China.
None:
Synergy between metallic nanoparticles and single-atom sites offers considerable potential for developing advanced electrocatalysts. However, the synergistic mechanism in such complex architectures under operating conditions remains elusive. Herein, a two-step approach involving selective etching and co-confined adsorption was developed to precisely construct CoRu/RuNPs catalyst, featuring Ru-Co diatomic sites coupled with Ru sub-nanoparticles, which demonstrates excellent oxygen reduction reaction (ORR) performance with a half-wave potential of 0.91 V and a peak power density of 369 mW cm-2 in zinc-air batteries, along with outstanding cycling stability over 1350 h. Beyond modulating the electronic structure to weaken OH* adsorption on Ru-Co diatomic sites, the Ru sub-nanoparticles also induce an alternative thermodynamic pathway for enhanced ORR kinetics, in which interfacial water dissociate on oxyphilic Ru sub-nanoparticles and facilely supply protons to oxygen-containing intermediates on neighboring Ru-Co diatomic sites. This work not only advances the construction of synergistic active sites but also opens a new paradigm for designing advanced electrocatalysts by harnessing the interfacial environment beyond electronic structure modulation.
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