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Descriptor for Hydrogen Evolution Catalysts Based on the Bulk Band Structure Effect.

Qiunan Xu1, Guowei Li1, Yang Zhang1

  • 1Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany.

ACS Catalysis
|May 12, 2020
PubMed
Summary
This summary is machine-generated.

Researchers discovered a new descriptor, projected Berry phase (PBP), derived from bulk electronic structure. This parameter linearly correlates with hydrogen evolution reaction (HER) catalytic efficiency, aiding in designing better electrocatalysts.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Condensed Matter Physics

Background:

  • Electrocatalyst efficiency is crucial for renewable energy conversion, with electronic structure playing a key role.
  • Topological materials with unique electronic structures show promise for catalysis due to robust surface states and high-electron mobility.
  • Existing models like the d-band center and volcano plots are successful but focus on surface properties.

Purpose of the Study:

  • To identify a pure intrinsic physical parameter solely dependent on bulk electronic structure for predicting electrocatalyst performance.
  • To establish a new descriptor for electrocatalytic activity, specifically for the hydrogen evolution reaction (HER).
  • To experimentally validate the predictive capability of this new descriptor.

Main Methods:

  • Theoretical extraction of the projected Berry phase (PBP) as a descriptor from bulk electronic structure.
  • Application of PBP to nonmagnetic transition-metal electrocatalysts for HER.
  • Experimental validation using Pt7Cu nanostructures.

Main Results:

  • A linear relationship was found between PBP and HER catalytic efficiency in nonmagnetic transition metals, considering symmetry constraints.
  • The projected Berry phase (PBP) serves as an effective descriptor for predicting HER catalyst performance.
  • Experimental synthesis and testing of Pt7Cu nanostructures confirmed the predictions based on PBP.

Conclusions:

  • The study highlights the significant impact of pure bulk electronic structure on electrochemical activity.
  • Projected Berry phase (PBP) offers a novel and effective approach for the rational design and prediction of HER electrocatalysts.
  • This work provides deeper insights into the fundamental mechanisms governing HER catalysis.