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Publication Detail
Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]₂ Catalysts
  • Publication Type:
    Journal article
  • Publication Sub Type:
  • Authors:
    Fernando NK, Cairns AB, Murray CA, Thompson AL, Dickerson JL, Garman EF, Ahmed N, Ratcliff LE, Regoutz A
  • Publication date:
  • Journal:
    Journal of Physical Chemistry A
  • Status:
  • Print ISSN:
X-ray characterization techniques are invaluable for probing material characteristics and properties, and have been instrumental in discoveries across materials research. However, there is a current lack of understanding of how X-ray-induced effects manifest in small molecular crystals. This is of particular concern as new X-ray sources with ever-increasing brilliance are developed. In this paper, systematic studies of X-ray-matter interactions are reported on two industrially important catalysts, [Ir(COD)Cl]2 and [Rh(COD)Cl]2, exposed to radiation in X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) experiments. From these complementary techniques, changes to structure, chemical environments, and electronic structure are observed as a function of X-ray exposure, allowing comparisons of stability to be made between the two catalysts. Radiation dose is estimated using recent developments to the RADDOSE-3D software for small molecules and applied to powder XRD and XPS experiments. Further insights into the electronic structure of the catalysts and changes occurring as a result of the irradiation are drawn from density functional theory (DFT). The techniques combined here offer much needed insight into the X-ray-induced effects in transition-metal catalysts and, consequently, their intrinsic stabilities. There is enormous potential to extend the application of these methods to other small molecular systems of scientific or industrial relevance.
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