articleAdvanced Functional MaterialsFeb 26, 2025HYBRID OA

Gd‐Induced Oxygen Vacancy Creation Activates Lattice Oxygen Oxidation for Water Electrolysis

YWYong WangYLYadong LiuSLSijia LiuYQYunpu QinJLJianfang Liu

Tohoku University · Advanced Institute of Materials Science · +3 more institutions

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Abstract

Abstract As a key reaction in water electrolysis and fuel cells, the oxygen evolution reaction (OER) involves a sluggish four‐electron proton transfer process. Understanding the OER pathways and kinetics is critical for designing efficient electrocatalysts. In this study, through density functional theory (DFT) calculations, it is demonstrated that the incorporation of Gd into Fe‐doped NiO elevates the O 2 p band center and generates more unoccupied oxygen states. Furthermore, Gd promotes the formation of oxygen vacancies, which, together, enhance the lattice oxygen oxidation mechanism (LOM) pathway for the OER. The adsorption‐free energy diagrams confirm that Gd doping significantly lowers the theoretical…

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Topics & keywords

Topics
Keywords
  • Oxygen evolution
  • Non-blocking I/O
  • Materials science
  • Overpotential
  • Water splitting
  • Density functional theory
  • Oxygen
  • Electrolysis of water
UN Sustainable Development Goals
  • Clean water and sanitation
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