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Perspective: On the active site model in computational catalyst screening.

Karsten Reuter1, Craig P Plaisance1, Harald Oberhofer1

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Computational screening accelerates catalyst discovery by analyzing surface adsorption energies. However, understanding active site structures remains a key challenge for complex materials, necessitating broader exploration for optimized catalyst design.

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Area of Science:

  • Computational catalysis
  • Materials science
  • Surface chemistry

Background:

  • First-principles screening methods excel in predicting catalytic activity based on adsorption energy trends.
  • Current computational screening for catalysts is limited by an incomplete understanding of active site structures, especially for complex materials.

Purpose of the Study:

  • To highlight the bottleneck in computational catalyst discovery caused by limited knowledge of active site structures.
  • To advocate for systematic exploration of diverse active site motifs in computational screening for complex catalysts.

Main Methods:

  • Utilizing first-principles calculations to analyze energy trends in surface adsorption.
  • Systematically exploring the space of potential active site structures beyond simple high-symmetry sites.

Main Results:

  • High-symmetry sites (terrace, step) are often sufficient for simple low-index transition metal surfaces.
  • Complex surfaces and composite materials require embracing uncertainty in active site identification.

Conclusions:

  • A deeper understanding of active site structures is crucial for advancing computational catalyst discovery.
  • Exploring a wider range of active site possibilities will enable targeted design of superior catalysts.