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

Sungin Kim, Jimin Kwag, Chiara Machello, Sungsu Kang, Junyoung Heo, Cyril F. Reboul, Dohun Kang, Seulki Kang, Sangdeok Shim, So Jung Park, Byung Hyo Kim, Taeghwan Hyeon, Peter Ercius, Hans Elmlund, Jungwon Park

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Active sites and catalytic activity of heterogeneous catalysts is determined by their surface atomic structures. However, probing the surface structure at an atomic resolution is difficult, especially for solution ensembles of catalytic nanocrystals, which consist of heterogeneous particles with irregular shapes and surfaces. Here, we constructed 3D maps of the coordination number (CN) and generalized CN (CN_) for individual surface atoms of sub-3 nm Pt nanocrystals. Our results reveal that the synthesized Pt nanocrystals are enclosed by islands of atoms with nonuniform 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 CN_ 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 reactions and CO electro-oxidation.

Original languageEnglish
Pages (from-to)1175-1183
Number of pages9
JournalNano Letters
Issue number2
StatePublished - 27 Jan 2021

Bibliographical note

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© 2021 American Chemical Society. All rights reserved.


  • 3D atomic structure
  • 3D coordination map
  • Nanocrystal imaging
  • Structure-catalytic activity relationship
  • Surface atomic structure
  • Surface coordination number


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