Application of differential resonant high-energy X-ray diffraction to three-dimensional structure studies of nanosized materials: A case study of Pt–Pd nanoalloy catalysts

Valeri Petkov, Sarvjit Shastri, Jong Woo Kim, Shiyao Shan, Jin Luo, Jinfang Wu, Chuan Jian Zhong

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Atoms in many of the increasingly complex nanosized materials of interest to science and technology do not necessarily occupy the vertices of Bravais lattices. The atomic scale structure of such materials is difficult to determine by traditional X-ray diffraction and so their functional properties remain difficult to optimize by rational design. Here, the three-dimensional structure of PtxPd100−x nanoalloy particles is determined, where x = 0, 14, 36, 47, 64 and 100, by a non-traditional technique involving differential resonant high-energy X-ray diffraction experiments conducted at the K edge of Pt and Pd. The technique is coupled with three-dimensional modeling guided by the experimental total and element-specific atomic pair distribution functions. Furthermore, using DFT (density functional theory) calculation based on the positions of atoms in the obtained three-dimensional structure models, the catalytic performance of Pt–Pd particles is explained. Thus, differential resonant high-energy X-ray diffraction is shown to be an excellent tool for three-dimensional structure studies of nanosized materials. The experimental and modeling procedures are described in good detail, to facilitate their wider usage.

Original languageEnglish
Pages (from-to)553-566
Number of pages14
JournalActa Crystallographica Section A: Foundations and Advances
Volume74
Issue number5
DOIs
StatePublished - Sep 2018

Keywords

  • Element-specific pair distribution functions
  • Nanosized materials
  • Resonant high-energy X-ray diffraction
  • Structural coherence
  • Structure–function relationships

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