Dual-Descriptor-Guided Screening of Stable Metal-Doped RuO 2 Catalysts for Acidic Oxygen Evolution
State Key Laboratory of Chemical Engineering · Beijing University of Chemical Technology · +3 more institutions
Abstract
Doping metallic elements into RuO2 enhances the efficiency of proton-exchange membrane water electrolyzers (PEMWEs), yet identifying optimal dopants remains challenging due to a complex interplay of structural, electronic, and thermodynamic factors. Herein, computed E-pH-based Pourbaix diagrams combined with Ru–O bond-length analysis served as dual descriptors to evaluate the dopant-induced stability of RuO2. First, thermodynamic preferences of various dopants were revealed by comparing the formation energies of three oxygen-coordination states on M-RuO2 surfaces: O-covered (Oc), pristine, and O-depleted (Od). Second, first-principles-derived Pourbaix diagrams for M-RuO2, constructed as a function of pH from…
Citation impact
- FWCI
- 24.56
- Percentile
- 100%
- References
- 55
Authors
17- ACAiqing Cao
State Key Laboratory of Chemical Engineering, Beijing University of Chemical Technology
- SZSusu Zhao
State Key Laboratory of Chemical Engineering, Beijing University of Chemical Technology
- AKAnuj Kumar
GLA University
- HSHao Sun
State Key Laboratory of Chemical Engineering, Beijing University of Chemical Technology
- MCMengwei Chen
State Key Laboratory of Chemical Engineering, Beijing University of Chemical Technology
Topics & keywords
- Pourbaix diagram
- Dopant
- Chemical stability
- Catalysis
- Structural stability
- Oxygen
- Population
- Stability (learning theory)
- Clean water and sanitation