Tuning Binding Strength of Multiple Intermediates towards Efficient pH‐universal Electrocatalytic Hydrogen Evolution by Mo 8 O 26 ‐NbN x O y Heterocatalysts

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Abstract
Developing efficient and robust hydrogen evolution reaction (HER) catalysts for scalable and sustainable hydrogen production through electrochemical water splitting is strategic and challenging. Herein, heterogeneous Mo 8 O 26 ‐NbN x O y supported on N‐doped graphene (defined as Mo 8 O 26 ‐NbN x O y /NG) is synthesized by controllable hydrothermal reaction and nitridation process. The O‐exposed Mo 8 O 26 clusters covalently confined on NbN x O y nanodomains provide a distinctive interface configuration and appropriate electronic structure, where fully exposed multiple active sites give excellent HER performance beyond commercial Pt/C catalyst in pH‐universal electrolytes. Theoretical studies reveal that the Mo 8 O 26 ‐NbN x O y interface with electronic reconstruction affords near‐optimal hydrogen adsorption energy and enhanced initial H 2 O adsorption. Furthermore, the terminal O atoms in Mo 8 O 26 clusters cooperate with Nb atoms to promote the initial H 2 O adsorption, and subsequently reduce the H 2 O dissociation energy, accelerating the entire HER kinetics.
Funding Information
  • National Natural Science Foundation of China (91961201)
  • National Natural Science Foundation of China (22175109)
  • China Postdoctoral Science Foundation (2022M722344)

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