From X-Ray to Electron Spectroscopy

Siegbahn, Kai

doi:10.1007/978-4-431-77056-5_8

Cited by 4 publications

(10 citation statements)

References 90 publications

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“…The fundamental XPS process is the emission of a photo-electron from an atomic energy level (core or valence band) excited by monochromatic x-rays 35,36 . The emitted photo-electron will leave the surface if the kinetic energy it acquired from the incident x-ray photon, E init K.E.…”

Section: Appendixmentioning

confidence: 99%

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Measuring individual overpotentials in an operating solid-oxide electrochemical cell

Gabaly

Graß

McDaniel

et al. 2010

Phys. Chem. Chem. Phys.

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We use photo-electrons as a non-contact probe to measure local electrical potentials in a solid-oxide electrochemical cell. We characterize the cell in operando at near-ambient pressure using spatially-resolved X-ray photoemission spectroscopy. The overpotentials at the interfaces between the Ni and Pt electrodes and the yttria-stabilized zirconia (YSZ) electrolyte are directly measured. The method is validated using electrochemical impedance spectroscopy. Using the overpotentials, which characterize the cell's inefficiencies, we compare without ambiguity the electro-catalytic efficiencies of Ni and Pt, finding that on Ni H 2 O splitting proceeds more rapidly than H 2 oxidation ,while on Pt, H 2 oxidation proceeds more rapidly than H 2 O splitting.

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Section: Appendixmentioning

confidence: 99%

“…This energy is characteristic of a material. The third contribution arises if the sample and the spectrometer are not Fermi-edge coupled [36][37][38][39] . Then the difference between their Fermi levels will contribute to the measured kinetic energy.…”

Section: Appendixmentioning

confidence: 99%

Measuring individual overpotentials in an operating solid-oxide electrochemical cell

Gabaly

Graß

McDaniel

et al. 2010

Phys. Chem. Chem. Phys.

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“…which have notable wave-function amplitudes in the valence area near a given atom (in polyatomic compounds). 1 The occupation numbers and space distribution of these states can differ significantly for various compounds. These states usually form or contribute notably to the chemical bonds of the considered atom with its neighbors.…”

Section: Features Of Chemical Shift Theory In Heavy-atom Systemsmentioning

confidence: 99%

“…One of the most efficient methods of experimental study of the electronic density distribution on atoms in materials is analysis of chemical shifts of the x-ray emission spectra (XES) [1]. This method is based on the fact that the radiation caused by an electronic transition between atomic core shells depends on the redistribution of densities of the valence and outermost core electrons from one compound to another.…”

Section: Introductionmentioning

confidence: 99%

Method for evaluating chemical shifts of x-ray emission lines in molecules and solids

Lomachuk

Титов

2013

Phys. Rev. A

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A method of evaluating chemical shifts of x-ray emission lines for period four and heavier elements is developed. This method is based on the relativistic pseudopotential model and one-center restoration approach [Int. J. Quantum Chem. 104, 223 (2005)] to recover a proper electronic structure in heavy-atom cores after the pseudopotential simulation of chemical compounds. The approximations of instantaneous transition and frozen core are presently applied to derive an expression for chemical shift as a difference between mean values of certain effective operator. The method allows one to avoid evaluation of small quantities (chemical shifts ∼0.01-1 eV) as differences of very large values (transition energies ∼1-100 keV in various compounds). The results of our calculations of chemical shifts for the Kα 1 , Kα 2 , and L transitions of group-14 metal cations with respect to neutral atoms are presented. Calculations of Kα 1 -line chemical shifts for the Pb core transitions in PbO and PbF 2 with respect to those in the Pb atom are also performed and discussed. The accuracy of approximations used is estimated and the quality of the calculations is analyzed.

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“…Such a change of the electronic density in the spatial outercore region (where 4f shell is localized) results in a large chemical shift (ChSh) of the characteristic X-ray emission lines (XES) on Yb. Therefore, the determination of the XES chemical shifts can be an efficient tool for studying changes in the valence states of d and f elements in a chemical compound [1]- [5].…”

Section: Introductionmentioning

confidence: 99%

CHEMICAL SHIFTS OF X-RAY EMISSION SPECTRA AND EFFECTIVE STATES OF YTTERBIUM IN FLUORIDES: EMBEDDED CLUSTER MODELING OF YbF2 AND YbF3 CRYSTALS

Shakhova¹,

Lomachuk²,

Demidov³

et al. 2017

RadJ

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Abstract. The YbF2 and YbF3 crystals were studied within the embedded cluster model. The small core relativistic pseudopotentials for the central Yb atom (42 valence electrons) and embedding potentials for Yb and F atoms were constructed. Chemical shifts of Kα1 and Kα2 lines of X-ray emission spectra (XES) were calculated using non-variation one-center restoration technique and relativistic density functional theory (relDFT) with the hybrid exchangecorrelation functional PBE0. It was done in the YbF9Yb12F24 cluster simulating the YbF3 crystal with respect to YbF8Yb12F24 one representing the YbF2 crystal. The resulting estimates are 628 meV for Kα1 and 559 meV for Kα2 and their weighted mean agrees within 10% with the experimental value, 557±27 meV. In turn, the weighted relativistic Hartree−Fock (relHF) calculation is higher on 20%. It indicates that the incorporation of electron correlation effects is essential for reproducing the Kα1, 2 chemical shifts.

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From X-Ray to Electron Spectroscopy

Cited by 4 publications

References 90 publications

Measuring individual overpotentials in an operating solid-oxide electrochemical cell

Measuring individual overpotentials in an operating solid-oxide electrochemical cell

Method for evaluating chemical shifts of x-ray emission lines in molecules and solids

CHEMICAL SHIFTS OF X-RAY EMISSION SPECTRA AND EFFECTIVE STATES OF YTTERBIUM IN FLUORIDES: EMBEDDED CLUSTER MODELING OF YbF2 AND YbF3 CRYSTALS

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