Correlating 3D Surface Atomic Structure and Catalytic Activities of Pt Nanocrystals

Our results reveal that the synthesized Pt nanocrystals are enclosed by islands of atoms with non-uniform shapes that lead to complex surface structures, including a high ratio of low-coordination surface atoms, reduced domain size of low-index facets, and various types of exposed high-index facets. 3D maps of coordination number are directly correlated to catalytic activities assigned to individual surface atoms with distinct local coordination structures, which explains the origin of high catalytic performance of small Pt nanocrystals in important reactions such as oxygen reduction reaction and CO electro-oxidation

Sungin Kim

2021

Scholarcy highlights

  • The chemical activity of heterogeneous catalysts is predominantly determined by their surface structures, which is explained by the fact that chemical reactions and adsorption properties of molecular species are regulated by atomic surface geometries
  • The atomic surface geometries in terms of coordination number are related to chemical bond formation and catalytic activity confined to the surface
  • The fractions of atoms at edge, corner, and kink sites are more dominant than terrace atoms. These findings indicate that our synthesized Pt nanocrystals contain a relatively smaller portion of terrace atoms, which is consistent with the observed increase in atoms with CN=10-11
  • Summarizing findings based on 3D maps of CN and CN, the synthesized Pt nanocrystals have complex surface structures, enclosed by islands of atoms with non-uniform structures, which have distinct characteristics such as a high ratio of low-coordination surface atoms, reduced domain size of low-index facets, and various types of exposed high-index facets
  • Our results reveal that the surface structures are enclosed by islands of atoms with non-uniform structures, accompanied by a high ratio of lowcoordination surface atoms, small domain size of low-index facets, and various types of exposed highindex facets
  • These distinctive surface characteristics of the synthesized Pt nanocrystals explain their unique activities observed in different catalytic reactions
  • Our findings can be used to reduce disparities between catalytic activity estimated in theoretical calculation based on structure models and their measured experimental activity

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