Core-electron binding energies for gaseous atoms and molecules

Jolly, William L.; Bomben, K. D.; Eyermann, Charles J.

doi:10.1016/0092-640x(84)90011-1

Cited by 435 publications

(209 citation statements)

References 162 publications

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“…The spectra of the solid standards (TiO 2 , Pd, PdO, and Na 2 CO 3 ) were charge corrected using the C 1s peak of adventitious carbon as internal standard: it was set to 284.8 eV. The binding energies obtained for the solids (Supporting Information) agree well with the values in the literature, 34 whereas those of the gases (Supporting Information) are shifted by ∼4.1 eV relative to the literature values 35 due to the spectrometer work function of 4.1 eV. 6 For the spectra of the catalyst samples, the Ti 2p 3/2 peak was used as internal standard, because TiO 2 was a spectator in the reaction.…”

supporting

confidence: 67%

Behavior of Supported Palladium Oxide Nanoparticles under Reaction Conditions, Studied with near Ambient Pressure XPS

et al. 2015

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Near ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) is a promising method to close the "pressure gap", and thus, study the surface composition during heterogeneous reactions in situ. The specialized spectrometers necessary for this analytical technique have recently been adapted to operate with a conventional X-ray source, making it available for routine quantitative analysis in the laboratory. This is shown in the present in situ study of the partial oxidation of 2-propanol catalyzed with PdO nanoparticles supported on TiO2, which was investigated under reaction conditions as a function of gas composition (alcohol-to-oxygen ratio) and temperature. Exposure of the nanoparticles to 2-propanol at 30 °C leads to immediate partial reduction of the PdO, followed by a continuous reduction of the remaining PdO during heating. However, gaseous oxygen inhibits the reduction of PdO below 90 °C, and the oxidation of 2-propanol to carboxylates only occurs in the presence of oxygen above 90 °C. These results support the theory that metallic palladium is the active catalyst material, and they show that environmental conditions affect the nanoparticles and the reaction process significantly. The study also revealed challenges and limitations of this analytical method. Specifically, the intensity and fixed photon energy of a conventional X-ray source limit the spectral resolution and surface sensitivity of lab-based NAP-XPS, which affect precision and accuracy of the quantitative analysis.

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confidence: 67%

Behavior of Supported Palladium Oxide Nanoparticles under Reaction Conditions, Studied with near Ambient Pressure XPS

et al. 2015

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“…Comparisons were made in a simple way by using certain parameters, and also by applying PCA and [13] and fluoromethanes CH 4−n F n [26], whilst variations in average C1s CEBEs are illustrated by n-alkanes CH 3 (CH 2 ) n H (averaged values for data from Lasurface Database [27]). Right: O1s CEBEs for binary oxides E x O y and alkoxide BOR [26], n-alcohols CH 3 (CH 2 ) n OH [27], and n-aldehydes H(CH 2 ) n CHO [26] HCA on matrices containing all CEBEs (experimental, PLS predicted, DFT calculated) or absolute CEBE differences (differences between experimental and PLS/DFT values). These procedures have been successfully applied to similar problems and described previously [41,42].…”

Section: Chemometric Analysismentioning

confidence: 99%

“…Many other well-known chemical phenomena are directly or indirectly related to CEBEs or CEBE/ESCA shifts: electron withdrawal/donation, donor-acceptor interactions, electron delocalization, aromaticity and conjugation, chemical bond type, strong intermolecular interactions, substitution position, electron density distribution, and chemical coordination structure. It is possible to distinguish and even identify atoms of different and similar functional groups like aromatic, aliphatic, keto, and caboxyl carbon atoms in complicated structures as polymers by measuring their 1s binding energies [26].…”

Section: Introductionmentioning

confidence: 99%

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Chemometric modeling of core-electron binding energies

Kiralj

Takahata

2006

Struct Chem

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Structures of 31 small molecules were modeled at HF 6-31 * level and 325 atom-type descriptors of different nature, such as electronegativity, polarizability, energy, charge, density, and steric descriptors, were calculated from molecular formula, optimized geometries, and literature data. The descriptors were employed in PLS (partial least squares) regression modeling of 59 X1s (59 X1s = 1 B1s, 27 C1s, 9 N1s, 14 O1s, and 8 F1s) core-electron binding energies (CEBEs) as unique set and also as elemental sets (C1s, N1s, O1s, and F1s). Parsimonius PLS models were obtained for all data sets (Q 2 > 0.79, R 2 > 0.84, SEV < 1.10 eV). Exploratory analyses of the PLS data sets have shown that CEBEs possess three-dimensional character which is determined by the element type of the ionized atom, electronegativity character of its chemical environment, and intramolecular stereolectronic effects.

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“…SF 6 was chosen because it is known to have very pronounced shape resonances for transition from S(2p) to 2t 2g and 4e g at photon energy near 185 and 195 eV, respectively [34,35]-the ionization energy from S(2p) is 180.67 eV [36]. Similar shape resonances exist for valence electrons, but they are significantly less pronounced [37,38].…”

Section: Introductionmentioning

confidence: 99%

Probing and extracting the structure of vibratingSF6molecules with inner-shell photoelectrons

et al. 2016

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We propose a scheme for probing the structure of vibrating molecules with photoelectrons generated from ultrashort soft-x-ray pulses. As an example we analyze below-100-eV photoelectrons liberated from the S(2p) orbital of vibrating SF 6 molecules to image very small structural changes of molecular vibration. In particular, photoionization cross sections and photoelectron angular distributions (PAD) at nonequilibrium geometries can be retrieved accurately with photoelectrons near the shape resonance at 13 eV. This is achieved with a pump-probe scheme, in which the symmetric stretch mode is first Raman excited predominantly by a relatively short laser pulse and then later probed at different time delays by a few-femtosecond soft-x-ray pulse with photon energy near 200 eV.

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Core-electron binding energies for gaseous atoms and molecules

Cited by 435 publications

References 162 publications

Behavior of Supported Palladium Oxide Nanoparticles under Reaction Conditions, Studied with near Ambient Pressure XPS

Behavior of Supported Palladium Oxide Nanoparticles under Reaction Conditions, Studied with near Ambient Pressure XPS

Chemometric modeling of core-electron binding energies

Probing and extracting the structure of vibratingSF6molecules with inner-shell photoelectrons

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