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Enabling Generalized Coordination Numbers to Describe Strain Effects.

Federico Calle-Vallejo1, Aliaksandr S Bandarenka2,3

  • 1Departament de Ciència de Materials i Química Fisica & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain.

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PubMed
Summary

Developing new catalysts is key to meeting global energy demands. This study introduces a descriptor that simplifies catalyst design by considering both strain and coordination, accelerating the discovery of efficient materials for reactions like oxygen reduction.

Keywords:
adsorption energygeneralized coordination numbermorphologyoxygen reduction reactionstrain

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Catalysis

Background:

  • Growing global energy demand necessitates efficient energy conversion.
  • Heterogeneous catalysis is crucial for developing advanced energy solutions.
  • Current catalyst design methods require improvement in accuracy and affordability.

Purpose of the Study:

  • To develop a simplified descriptor for simultaneous analysis of strain and coordination in catalytic materials.
  • To accelerate the rational design of cost-effective and efficient heterogeneous catalysts.
  • To illustrate the application of the descriptor in designing catalysts for the oxygen reduction reaction.

Main Methods:

  • Derivation of a novel descriptor combining strain and coordination parameters.
  • Testing the descriptor with various adsorbates on different metal active sites.
  • Application of controlled strain (±3%) relevant to experimental conditions.
  • Utilizing the descriptor for simultaneous strain and nearest-neighbor effect analysis.

Main Results:

  • A simple descriptor was successfully derived to capture both strain and coordination effects.
  • The descriptor demonstrated effectiveness across different adsorbates and metal active sites.
  • The descriptor facilitated catalyst design for the oxygen reduction reaction, considering coupled strain and coordination effects.

Conclusions:

  • The developed descriptor offers a simplified approach to catalyst design.
  • Integrating strain and coordination analysis enhances the search for robust and rapid catalyst discovery methodologies.
  • This approach aids in developing efficient catalysts for critical reactions like oxygen reduction in fuel cells.