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Search results for: photoelectron spectroscopy
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Corrosion Inhibition Mechanism and Efficiency Differentiation of Dihydroxybenzene Isomers Towards Aluminum Alloy 5754 in Alkaline Media
PublicationThe selection of efficient corrosion inhibitors requires detailed knowledge regarding the interaction mechanism, which depends on the type and amount of functional groups within the inhibitor molecule. The position of functional groups between different isomers is often overlooked, but is no less important, since factors like steric hinderance may significantly affect the adsorption mechanism. In this study, we have presented how...
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A semiempirical model for low energy electron–atom transport cross sections: The case of noble gases
PublicationA semiempirical approach to describe low energy electron–atom transport cross sections of easy implementation and reproduction is presented. The heart of the model is an energy independent two-parameter potential that was adjusted to reproduce the accurate total cross sections for He, Ne, Ar and Kr, measured with a threshold photoelectron source technique from meV up to 20 eV. Once the potential was conceived, the model was validated...
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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Tribo-Environment Dependent Chemical Modification of Sliding Interfaces in Ultrananocrystalline Diamond Nanowall Film: A Correlation with Friction and Wear
PublicationTribological properties of ultrananocrystalline diamond nanowall (UNCD NW) films were investigated quantitatively in three different and controlled tribo-environmental conditions, proposing the passivation and graphitization mechanisms. However, these mechanisms are rather complicated and possibly can be understood in well-controlled tribological conditions. It was shown that the friction and wear of these films were high in highPage 1...
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Photoelectron-photoabsorption (PePa) database
PublicationIn this paper a recently launched Photoelectron-Photoabsorption Database is presented. The database was developed in order to gather all the photoelectron and photoabsorption spectra measured by various collaborators over the years as well as to ease the access to the data to the potential users. In the paper the main features of the database were described and its outline explained.
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublicationIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublicationThe threshold photoelectron spectrum of the isoxazole molecule, C3H3NO has been measured over the photon energy range 9.9-30 eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π3), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132...
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On the electronic structure of methyl butyrate and methyl valerate
PublicationWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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Reduction of the strontium titanate doped by Ytrium ceramics observed by X-ray photoemission spectroscopy method
Open Research DataYtrium-doped strontium titanate (YSTF) ceramics materials were manufactured by three various methods: 1) standard solid-state reaction method from Y2O3 (Sigma Aldrich, 99,9%), TiO2 (Sigma Aldrich, 99%) and SrCO3 (Sigma Aldrich,98%), 2) Pechini method, 3) wet method.
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AlP compound and P-doping for promotion of electrocatalytic activity of N-doped carbon derived from metal-organic framework
PublicationWater splitting plays a key role in future fuels, where two processes occur - the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). Nitrogen-doped carbon derived from...
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A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublicationVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
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Dissociative photo-double-ionization of the isoxazole molecules
PublicationThe five-membered heterocyclic rings are incorporated into a wide variety of structures that play a vital role in many biochemical processes. In particular, the isoxazole molecule appears in many bioactive compounds due to its unique ring structure that consists of one oxygen atom and one nitrogen atom at adjacent positions. The unique atomic composition and bond arrangement of isoxazole imply its specific electronic properties...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublicationThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublicationThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Jacek Ryl dr hab. inż.
PeopleI have obtained my PhD in chemical technology in 2010. In the same year, I was employed at the Department of Electrochemistry, Corrosion and Materials Engineering at the Faculty of Chemistry. In 2018 I received habilitation at the Faculty of Chemistry GUT in technical sciences in the discipline of chemical technology. From 2021, he was employed at the Institute of Nanotechnology and Materials Science at the Faculty of Technical...
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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublicationThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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Spectacular Oxygen Evolution Reaction Enhancement Through Laser Processing of the Nickel-Decorated Titania Nanotubes
PublicationThe selective, laser-induced modification of the nickel-decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Enabling simultaneous redox transformation of toxic chromium(VI) and arsenic(III) in aqueous media—A review
PublicationSimultaneous conversion of most harmful As(III) and Cr(VI) to their less toxic counterparts is environmentally desirable and cost-effective. It has been confirmed that simultaneous oxidation of As(III) to As(V) and reduction of Cr(VI) to Cr(III) can occur via free radical or mediated electron transfer processes. While Cr(VI) is reduced by reacting with H•, eaq−, photoelectron directly or undergoing ligand exchange with H2O2 and...
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Spectacular Oxygen Evolution Reaction Enhancement through Laser Processing of the Nickel‐Decorated Titania Nanotubes
PublicationThe selective, laser‐induced modification of the nickel‐decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Rubrene Thin Films with Viably Enhanced Charge Transport Fabricated by Cryo-Matrix-Assisted Laser Evaporation
PublicationAmong organic semiconductors, rubrene (RB; C42H28) is of rapidly growing interest for the development of organic and hybrid electronics due to exceptionally long spin diffusion length and carrier mobility up to 20 cm2V−1s−1 in single crystals. However, the fabrication of RB thin films resembling properties of the bulk remains challenging, mainly because of the RB molecule’s twisted conformation. This hinders the formation of orthorhombic...
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Influence of Annealing Atmospheres on Photoelectrochemical Activity of TiO2 Nanotubes Modified with AuCu Nanoparticles
PublicationIn this article, we studied the annealing process of AuCu layers deposited on TiO2 nanotubes (NTs) conducted in various atmospheres such as air, vacuum, argon, and hydrogen in order to obtain materials active in both visible and UV–vis ranges. The material fabrication route covers the electrochemical anodization of a Ti plate, followed by thin AuCu film magnetron sputtering and further thermal treatment. Scanning electron microscopy...
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Rapid development of the photoresponse and oxygen evolution of TiO2 nanotubes sputtered with Cr thin films realized via laser annealing
PublicationRecently, earth abundant transition metal oxides have gained particular attention as potential catalyst candidates due to their availability and low-cost comparing to substrates containing precious Pt or Au species. Herein, we present characterization of morphology, structure and electrochemical properties of pulsed 532 nm laser treated TiO2 nanotubes (NT) sputtered by the thin film of chromium. Scanning electron microscopy enables...
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Up-conversion white emission and other luminescence properties of a YAG:Yb2O3·Tm2O3·Ho2O3@SiO2 glass-nanocomposite
PublicationWe report on a glass-nanocomposite material consisting of yttrium aluminum garnet (Y3Al5O12, YAG) nanocrystals co-doped with Yb3+, Tm3+ and Ho3+ ions as well as entrapped into a SiO2 xerogel. This 94YAG·5Yb2O3·0.8Tm2O3·0.2Ho2O3@SiO2 (abbr. YAG:YbTmHo@SiO2) nanocomposite material has been prepared by sol–gel procedure. Its structure and morphology has been characterized by means of X-ray diffraction (XRD) and scanning electron microscope...
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Photocatalytic activity of zinc oxide nanorods incorporated graphitic carbon nitride catalyst
PublicationBackground Photocatalysts are user-friendly and serve as compatible materials for degrading industrial dye pollutants. This study utilizes zinc oxide/graphitic carbon nitride (ZnO/g-C3N4) nanocomposites against degrading methylene blue (MB). Methods The hydrothermal method assisted sonication technique was used to fabricate the ZnO/g-C3N4 composite with varying ratios of ZnO/g-C3N4 (1:0.25, 1:0.50, 1:1). The synthesized materials...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Influence of the boron doping level on the electrochemical oxidation of the azo dyes at Si/BDD thin film electrodes
PublicationIn this study the efficiency of electrochemical oxidation of aromatic pollutants, such as reactive dyes, at boron-doped diamond on silicon (Si/BDD) electrodes was investigated. The level of [B]/[C] ratio which is effective for the degradation and mineralization of selected aromatic pollutants, and the impact of [B]/[C] ratio on the crystalline structure, layer conductivity and relative sp3/sp2 coefficient of a BDD electrode were...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublicationGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...