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Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations

Journal Article · · SN Applied Sciences
 [1];  [1];  [2];  [2];  [2];  [2];  [2];  [3];  [1]
  1. Univ. of Nevada, Las Vegas, NV (United States)
  2. Univ. of Zurich, Zurich (Switzerland)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations
Zirconium tetrachloride was synthesized from the reaction between zirconium metal and chlorine gas at 300 °C and was analyzed by electron impact mass spectrometry (EI-MS). Substantial fragmentation products of ZrCl4 were observed in the mass spectra, with ZrCl3 being the most abundant species, followed by ZrCl2, ZrCl, and Zr. The predicted geometry and kinetic stability of the fragments previously mentioned were investigated by density functional theory (DFT) calculations. Here, energetics of the dissociation processes support the most stable fragment to be ZrCl3 while the least abundant are ZrCl and ZrCl2.
Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1529306
Report Number(s):
SAND2018-13925J; 670753
Journal Information:
SN Applied Sciences, Journal Name: SN Applied Sciences Journal Issue: 5 Vol. 1; ISSN 2523-3963
Publisher:
Springer NatureCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY