In:
Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography (IUCr), Vol. 74, No. 5 ( 2018-09-01), p. 553-566
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 Pt x Pd 100− 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.
Type of Medium:
Online Resource
ISSN:
2053-2733
DOI:
10.1107/S2053273318009282
DOI:
10.1107/S2053273318009282/vk5026sup1.pdf
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2018
detail.hit.zdb_id:
2020844-3
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