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<p>Ruthenium oxide (RuO<sub>2</sub>) is a promising candidate as electrode of all-solid-state supercapacitors due to its high capacity, high stability and excellent conductivity. However, the interfacial structure and electronic properties of RuO<sub>2</sub> electrode/electrolyte interface at the atomic scale are still not fully characterized. Herein, first-principles calculations are used to explore compatibility of elemental doping improved RuO<sub>2</sub> electrodes with LiPON solid electrolyte. According to the calculated density of state and interfacial energy, it can be deduced that Co-RuO<sub>2</sub>/LiPON interface exhibits the most stable interface and the highest affinity with excellent conductivity. By incorporating Co-RuO<sub>2</sub> electrode with LiPON electrolyte, the bandgap of the interface system shifts to a lower energy of 0.019&#xa0;eV, indicating a higher conductivity of the interfacial system and a shift towards a metallic nature. Mean square displacements reveal excellent ion mobility and fast transport performance of the Co-RuO<sub>2</sub>/LiPON interfacial system.</p>

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First-principles investigation on conductivity and stability of LiPON electrolyte for Co-RuO2 electrode in all-solid-state supercapacitor

  • 期刊论文

  • 发表日期：

    2026年6月29日

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  • Zhirong Chen,
  • Rongyao Chen,
  • Junye Tu,
  • Ningbo Liao

摘要

Ruthenium oxide (RuO2) is a promising candidate as electrode of all-solid-state supercapacitors due to its high capacity, high stability and excellent conductivity. However, the interfacial structure and electronic properties of RuO2 electrode/electrolyte interface at the atomic scale are still not fully characterized. Herein, first-principles calculations are used to explore compatibility of elemental doping improved RuO2 electrodes with LiPON solid electrolyte. According to the calculated density of state and interfacial energy, it can be deduced that Co-RuO2/LiPON interface exhibits the most stable interface and the highest affinity with excellent conductivity. By incorporating Co-RuO2 electrode with LiPON electrolyte, the bandgap of the interface system shifts to a lower energy of 0.019 eV, indicating a higher conductivity of the interfacial system and a shift towards a metallic nature. Mean square displacements reveal excellent ion mobility and fast transport performance of the Co-RuO2/LiPON interfacial system.