Naslov
Chemical speciation of third-row elements by means of high energy resolution Kβ X-ray emission spectroscopy

Autori
Petric, Marko ; Kavčič, Matjaž ; Bohinc, Rok ; Žitnik, Matjaž ; Bučar, Klemen

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
PIXE: reaching new frontiers, CONFERENCE PROGRAM AND ABSTRACTS / Fazinić, Stjepko ; Zamboni, Ivana - : Institut Ruđer Bošković, 2017, 82-83

Skup
15th International Conference on Particle Induced X-ray Emission (PIXE)

Mjesto i datum
Split, Hrvatska, 02.04.2017. - 07.04.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
PIXE, WDS, high energy resolutio Kβ emision line

Sažetak
The partical induced X-ray emission (PIXE) is well known analytical technique for rapid multielemental detection. The technique is based on the detection of characteristic X-ray emission following inner shell ionization induced in collision with MeV protons. Solid state detectors with energy resolution around 150 eV are commonly used in PIXE technique, which is enough to separate characteristic X-ray lines from different elements. However, if the X-ray emission spectra are recorded with high-energy resolution the Kβ emission spectra start to reflect chemical environment of element. In present work, the high-energy resolution spectrometer in Johansson geometry [1] optimized for tender X-ray energy range was used to record Kβ emission spectra of several phosphorus (P), sulfur(S) and chlorine (Cl) containing compounds. In case of third-row elements Kβ emission spectra originate from valence-to-core (vtc) transition directly reflects the local symmetry of the compounds and ligand environments of the elements. The measured spectra are compared to the results of first-principle calculations based on density functional theory (DFT), included in the StoBe-deMon molecular/cluster software package. The agreement between the measured and the calculated Kβ emission spectra permits to discus valence orbitals in term of molecular orbital (MO) picture. The Kβ spectral shape of the XO 4n- and XO 3n- ions (where X is P, S or Cl) are decomposed to atomic orbitals [2]. The effects of ionic and covalent ligand bonding to PO 43- are also presented [3]. Finally, ab-initio DFT calculation of the S Kβ spectral shape of lithium polysulfide (Li 2 S x ) compounds were performed, which can be used to study Li-S batteries in operando mode. Acknowledgements: This work has been supported by Marie Curie Actions - Initial Training Networks (ITN) as an Integrating Activity Supporting Postgraduate Research with Internships in Industry and Training Excellence (SPRITE) under EC contract no. 317169.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA