TY - JOUR

T1 - 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

AU - Shastri, Sarvjit

AU - Petkov, Valeri

PY - 2018/6/27

Y1 - 2018/6/27

N2 - 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 PtxPd100x
nanoalloy particles is determined, where x = 0, 14, 36, 47, 64 and 100, by a nontraditional 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.

AB - 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 PtxPd100x
nanoalloy particles is determined, where x = 0, 14, 36, 47, 64 and 100, by a nontraditional 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.

UR - https://doi.org/10.1107/S2053273318009282

M3 - Article

VL - A74

SP - 553

EP - 566

JO - Acta Cryst. A.

JF - Acta Cryst. A.

ER -