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Copper-Bridge-Enhanced p -Band Center Modulation of Carbon-Bismuth Heterojunction for CO 2 Electroreduction.

Xiaoshan WangMinjun ZhouMingwang WangWenhang WangZhongxue YangYunlong ZhangQiang LiHui NingMingbo Wu
Published in: Nano letters (2023)
Bismuth-based catalysts have advanced CO 2 electroreduction to formic acid, but their intrinsic electronic structure remains a key obstacle to achieving a high catalytic performance. Herein, a copper bridge strategy is proposed to enhance electronic modulation effects in bismuth/carbon composites. Density functional theory calculations prove the novel p-d-p hybrid orbitals on the carbon-copper-bismuth heterojunction structure (Bi-Cu/HMCS) could stabilize the HCOO* intermediate and lower the thermodynamic barrier from CO 2 to formic acid. With the rapid electron-supplying effect of "copper bridge", the faradaic efficiency of formate reaches 100% (±2%) at a low overpotential of 500 mV and remains above 90% within a wide potential range. Using a solid-state electrolyte device, pure 0.6 M HCOOH is produced at a stable current density of 100 mA cm -2 within 7.5 h, boasting an impressive energy efficiency of 53.8%. This work offers a new strategy for optimizing electronic structure of metal/carbon composite electrocatalysts.
Keyphrases
  • oxide nanoparticles
  • density functional theory
  • visible light
  • solid state
  • molecular dynamics
  • solar cells
  • risk assessment
  • climate change
  • reduced graphene oxide
  • crystal structure