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Unusual Sabatier principle on high entropy alloy catalysts for hydrogen evolution reactions.

Zhi Wen ChenJian LiPengfei OuJianan Erick HuangZi WenLiXin ChenXue YaoGuangMing CaiChun Cheng YangChandra Veer SinghQing Jiang
Published in: Nature communications (2024)
The Sabatier principle is widely explored in heterogeneous catalysis, graphically depicted in volcano plots. The most desirable activity is located at the peak of the volcano, and further advances in activity past this optimum are possible by designing a catalyst that circumvents the limitation entailed by the Sabatier principle. Herein, by density functional theory calculations, we discovered an unusual Sabatier principle on high entropy alloy (HEA) surface, distinguishing the "just right" (ΔG H*  = 0 eV) in the Sabatier principle of hydrogen evolution reaction (HER). A new descriptor was proposed to design HEA catalysts for HER. As a proof-of-concept, the synthesized PtFeCoNiCu HEA catalyst endows a high catalytic performance for HER with an overpotential of 10.8 mV at -10 mA cm -2 and 4.6 times higher intrinsic activity over the state-of-the-art Pt/C. Moreover, the unusual Sabatier principle on HEA catalysts can be extended to other catalytic reactions.
Keyphrases
  • density functional theory
  • highly efficient
  • metal organic framework
  • molecular dynamics
  • ionic liquid
  • room temperature
  • transition metal
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  • carbon dioxide
  • molecular dynamics simulations