Impacts of boron doping on the atomic structure, stability, and photocatalytic activity of Cu3P nanocrystals

Xiandi Zhang, Daekyu Kim, Xuyun Guo, Ye Zhu, Lawrence Yoon Suk Lee

Research output: Journal article publicationJournal articleAcademic researchpeer-review

25 Citations (Scopus)


Boron (B) has been engaged as a light and versatile dopant that can modify the crystal structure and intrinsic properties of host materials, enabling tunable electrocatalytic properties. However, the role of B dopant in photocatalytic reactions is still elusive. Herein, we report the preparation of B-doped Cu3P nanocrystals (B-Cu3P) that shows an almost four-time promotion of photocatalytic hydrogen production rate compared with pristine Cu3P. This improvement is credited to the replacement of P with B atoms, which modifies atomic configuration and bonding environments of Cu3P and endows with enhanced photostability and charge carrier generation. Computational calculations indicate that the boron-associated reconfiguration of electronic structure improves the conductivity of B-Cu3P by downshifting the Fermi level, leading to a higher charge density and optimized Gibbs free energy of H adsorption. This work demonstrates the role of B-doping in revamping transition metal phosphides with improved kinetics and thermodynamics for photocatalytic reactions.

Original languageEnglish
Article number120515
JournalApplied Catalysis B: Environmental
Publication statusPublished - 5 Dec 2021


  • Boron doping
  • Copper phosphide
  • Hydrogen evolution reaction
  • Photocatalysis
  • Structure–activity relationships

ASJC Scopus subject areas

  • Catalysis
  • General Environmental Science
  • Process Chemistry and Technology


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