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Area of Science:

  • Surface science
  • Computational chemistry
  • Catalysis

Background:

  • Linear scaling relations (LSRs) are widely used to understand trends in catalytic activity and selectivity.
  • However, LSRs are not universally applicable, particularly for chemisorption energies of small molecules on transition metal surfaces.
  • A key example is the breakdown of scaling between carbon and oxygen adsorption energies.

Purpose of the Study:

  • To investigate the fundamental reasons behind the lack of linear scaling between carbon and oxygen chemisorption energies.
  • To develop a predictive model for the applicability of scaling relations in heterogeneous and electro-catalysis.
  • To introduce a general descriptor for determining if two adsorbates will exhibit scaling behavior.

Main Methods:

  • Utilized the d-band model for adsorbate chemisorption.
  • Combined a modified Newns-Anderson hybridization energy with an effective orthogonalization term.
  • Developed a new descriptor to predict adsorbate scaling relations a priori.

Main Results:

  • Identified differing re-normalized adsorbate valence energies as the cause for the lack of scaling between carbon and oxygen.
  • Successfully modeled chemisorption using the d-band model with modifications.
  • Established a general descriptor to predict the likelihood of scaling between different adsorbates.

Conclusions:

  • The breakdown of linear scaling relations for certain adsorbates is due to differences in their electronic structure and interaction with metal surfaces.
  • The developed model and descriptor offer a new tool for predicting adsorbate behavior and designing catalysts.
  • This work advances the understanding of surface chemistry and the design principles for heterogeneous and electro-catalysis.