Engineering Orbital Hybridization in Advanced Electrocatalysts for Energy Conversion: Fundamentals, Modulations, and Perspectives

Abstract Catalytic coordinates are essentially the dynamic interactions of frontier orbitals when interacting with electrocatalysts and adsorbates under optimal reaction conditions. Flexible modifications in orbital hybridization enable intrinsic control over both the thermodynamics and kinetics of electrochemical reactions. However, systematic depictions of this phenomenon in electrocatalysis are currently lacking, despite being extremely important. In this tutorial review, a comprehensive interpretation of orbital hybridization involved in the catalyst system and its role in electrocatalysis is provided. This review starts with the fundamentals of orbital hybridization, covering basic theories (valence bond…

• NN
  National Natural Science Foundation of China

  Awards: 52311540152, 52273215, 22203031, 52407249, 22179065
• NS
  Natural Science Foundation of Tianjin City

  Awards: 22JCQNJC01510, 23JCQNJC00880