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Screening of electrocatalytic materials for hydrogen evolution.

Mårten E Björketun1, Alexander S Bondarenko, Billie L Abrams

  • 1Center for Atomic-scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, DK-2800 Lyngby, Denmark.

Physical Chemistry Chemical Physics : PCCP
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Summary

A new high-throughput screening method identifies advanced electrocatalysts. Tungsten-copper (W-Cu) catalysts show superior performance for hydrogen evolution reactions compared to individual components.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Developing efficient electrocatalysts is crucial for energy conversion technologies.
  • Traditional catalyst discovery is often slow and resource-intensive.
  • High-throughput screening methods can accelerate the identification of novel materials.

Purpose of the Study:

  • To present a general scheme for high-throughput screening of electrocatalysts.
  • To identify promising electrocatalytic systems for the hydrogen evolution reaction (HER).
  • To evaluate the performance of identified candidate catalysts.

Main Methods:

  • Systematic exploitation of theoretical and experimental materials databases.
  • Integration of quantum mechanical calculations.
  • Application of pre-imposed selection criteria for identifying candidate systems.
  • Experimental evaluation using cyclic voltammetry.

Main Results:

  • A high-throughput screening scheme was successfully developed and applied.
  • Binary "substrate-overlayer" systems were identified as promising for HER.
  • Tungsten-copper (W-Cu) catalysts emerged as the best candidates from the screening.
  • W-Cu catalysts demonstrated significantly higher hydrogen evolution activity than pure W or Cu.

Conclusions:

  • The presented screening scheme effectively accelerates electrocatalyst discovery.
  • Tungsten-copper (W-Cu) binary systems represent highly active electrocatalysts for HER.
  • Synergistic effects in W-Cu catalysts enhance hydrogen evolution activity.