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Wyniki wyszukiwania dla: PROTON COUPLED ELECTRON CHARGE TRANSFER
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Monitoring the BTEX Volatiles during 3D Printing with Acrylonitrile Butadiene Styrene (ABS) Using Electronic Nose and Proton Transfer Reaction Mass Spectrometry
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Separation of nitroaromatics and their transformation products in soil around ammunition plants: New high performance liquid chromatographic charge transfer stationary phases
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Electron Density from Balmer Series Hydrogen Lines and Ionization Temperatures in Inductively Coupled Argon Plasma Supplied by Aerosol and Volatile Species
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Mo93m isomer depletion via nuclear excitation by electron capture in resonant transfer into highly excited open-shell atomic states
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Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)
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Quantitative structure activity relationships for the electron transfer reactions ofAnabaenaPCC 7119 ferredoxin-NADP+oxidoreductase with nitrobenzene and nitrobenzimidazolone derivatives: mechanistic implications
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Thymine dimer repair by electron transfer from photo-excited 2′,3′,5′-tri-O-acetyl-8-oxo-7,8-dihydroguanosine or 2′,3′,5′-tri-O-acetyl-ribosyluric acid – a theoretical study
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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
PublikacjaTerpyridine 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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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublikacjaWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Oznaczanie tlenu – od metody Winklera do czujników enzymatycznych (Determination of oxygen – from Winkler Method to enzymatic sensor)
PublikacjaMonitoring of dioxygen levels is of utmost importance from the view-point of life processes, medical diagnostics, nutrition and chemical industries. In all these measurements both low and high levels of this element are important. The common methods for the determination of dioxygen are the Winkler method, Clark electrode and pulsoxymeters. A new, already strong field of research can be now recognized – the development of miniaturized...
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublikacjaWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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Protonic Ceramic Fuel Cells as novel electrochemical devices
PublikacjaProton ceramic conductors are novel materials which are interesting from the application point of view. For example, Protonic Ceramic Fuel Cells (PCFCs) is a type of a solid oxide fuel cell, which uses proton ceramic conductors as an electrolyte. Scientists are looking for the most efficient materials for these devices. In recent years main focus has been put on the search for new proton and mixed proton-electron conductors which...
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Surprising Radiolytic Stability of 8‑Thiomethyladenine in an Aqueous Solution
Publikacja8-Thiomethyladenine (ASCH3), a potentially radiosensitizing modified nucleobase, has been synthesized in a reaction between 8-thioadenine and methyl iodide. Despite favorable dissociative electron attachment (DEA) characteristics, the radiolysis of an aqueous solution of ASCH3 with a dose of X-ray amounting to as much as 300 Gy leads to no effects. Nevertheless, crossed electron-molecule beam experiments in the gas phase on ASCH3...
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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublikacjaThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublikacjaNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublikacjaWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublikacjaWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...
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Photosensitization of TiO2 and SnO2 by Artificial Self-Assembling Mimics of the Natural Chlorosomal Bacteriochlorophylls
PublikacjaOf all known photosynthetic organisms, the green sulfur bacteria are able to survive under the lowest illumination conditions due to highly efficient photon management and exciton transport enabled by their special organelles, the chlorosomes, which consist mainly of self-assembled bacteriochlorophyll c, d, or e molecules. A challenging task is to mimic the principle of self-assembling chromophores in artificial light-harvesting...
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublikacjaWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Photophysics of a Ruthenium 4H-Imidazole Panchromatic Dye in Interaction with Titanium Dioxide
PublikacjaThe photophysics of bis(4,4′-di-tert-butyl-2,2′-bipyridine-κ2N,N′)[2-(4-carboxyphenyl)-4,5-bis(p-tolylimino-κN)imidazolato]ruthenium(II) hexafluorophosphate is investigated, both in solution and attached to a nanocrystalline TiO2 film. The studied substitution pattern of the 4H-imidazole ligand is observed to block a photoinduced structural reorganization pathway within the 4H-imidazole ligand that has been previously investigated....
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The photocurrent quantum efficiency dependence on the applied voltage in organic solar cells
PublikacjaWe demonstrate that our recently reported model (Szmytkowski 2007 J. Phys. D: Appl. Phys. 40 3352) of the photocurrent quantum efficiency in organic semiconductors explains the external quantum efficiency dependence on the electric field in organic solar cells. This effect can be explained by taking into account that the photogeneration of charge carriers occurs via the electron-hole pair dissociation and the space charge effects...
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Cu-Doped Layered Double Hydroxide Constructs the Performance-Enhanced Supercapacitor Via Band Gap Reduction and Defect Triggering
PublikacjaLayered double hydroxides (LDHs) are regarded as the excellent electrode materials for supercapacitors because of their high theoretical capacitance and abundance. However, the poor conductivity and limited reaction kinetics of LDHs restrict their practical application severely. Herein, Cu is chosen from groups VIII/IB/IIB as dopants for Co-based LDH (CuCo-LDH). The designed metal–organic framework-derived hierarchical CuCo-LDH...
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Analiza oddziaływań w kryształach związków zawierających w strukturze pierścień pirydynowy
PublikacjaMożliwość tworzenia się wiązań wodorowych jest kluczowym parametrem z punktu widzenia inżynierii kryształu, ponieważ wiązania wodorowe mają bezpośredni wpływ na strukturę oraz trwałość sieci krystalicznej. Głównym celem niniejszej rozprawy doktorskiej była analiza porównawcza wiązań wodorowych występujących w układach, zawierających w strukturze pierścień pirydynowy. Badane układy podzielono na: (1) układy ze związkami krzemosiarkowymi...
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Structural change of carbon supported Pt nanocatalyst subjected to a step-like potential cycling in PEM FC
PublikacjaIn this paper we present detailed X-ray absorption fine structure (XAFS), X-ray diffraction (XRD) and transmission electron microscopy (TEM) investigations of the changes in the local geometric and electronic structure of Pt nanoparticles used as a cathode catalyst in proton exchange membrane fuel cell (PEMFC), working under controlled potential cycling conditions.
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublikacjaAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublikacjaThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Resonance-Raman spectro-electrochemistry of intermediates in molecular artificial photosynthesis of bimetallic complexes
PublikacjaThe sequential order of photoinduced charge transfer processes and accompanying structure changes were analyzed by UV-vis and resonance-Raman spectroscopy of intermediates of a Ru(II) based photocatalytic hydrogen evolving system obtained by electrochemical reduction.
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Novel Class of Proton Conducting Materials—High Entropy Oxides
PublikacjaHere, for the first time, we present data on proton conductivity of high-entropy, single-phase perovskites. The BaZr0.2Sn0.2Ti0.2Hf0.2Ce0.2O3−δ, BaZr0.2Sn0.2Ti0.2Hf0.2Y0.2O3−δ, BaZr1/7Sn1/7Ti1/7Hf1/7Ce1/7Nb1/7Y1/7O3−δ, and BaZr0.15Sn0.15Ti0.15Hf0.15Ce0.15Nb0.15Y0.10O3−δ single-phase perovskites were synthesized. Before electrical measurements, materials were characterized using X-ray diffraction (XRD), scanning electron microscopy...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublikacjaWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublikacjaA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...
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PTR-MS and electronic nose application for volatile fraction analysis of cigar tobacco
PublikacjaCigar consumers attach great importance to the quality of these products. At the same time, cigars are often expensive, so destructive analytical methods of quality control are not being desired. However, it has been found that there are many volatile organic compounds in their headspace. Because of that, proton transfer reaction–mass spectrometry and electronic nose were used to analyse it. The obtained results were used to distinguish...
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Electric transport in organic system with planar DBP/F16ZnPc junction on the basis of direct current and small signal admittance spectra analysis
PublikacjaThe objective of this work was to determine electric transport in the organic device based on a planar junction of electron donor and electron acceptor materials, namely ITO/MoO3/DBP/F16ZnPc/BCP/Ag. The analysis reported herein was based on direct current-voltage measurements and small-signal admittance spectra in the dark and under illumination. Such analysis may provide information on potential barriers, parasitic resistances...
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Insight into (Electro)magnetic Interactions within Facet-Engineered BaFe12O19/TiO2 Magnetic Photocatalysts
PublikacjaA series of facet-engineered TiO2/BaFe12O19 composites were synthesized through hydrothermal growth of both phases and subsequent deposition of the different, faceted TiO2 nanoparticles onto BaFe12O19 microplates. The well-defined geometry of the composite and uniaxial magnetic anisotropy of the ferrite allowed alternate interfaces between both phases and fixed the orientation between the TiO2 crystal structure and the remanent...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublikacjaThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Exploring the cocrystallization potential of urea and benzamide
PublikacjaThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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Nongeminate recombination in organic bulk heterojunction solar cells: Contribution of exciton–polaron interaction
PublikacjaA new model to explain nongeminate recombination in organic bulk heterojunction solar cells is presented. We suggest that the annihilation of excitons on charge carriers at the interface between donor and acceptor phases competes with the bimolecular recombination of Coulombically bound electron–hole pairs. The exciton–polaron interaction gives visible contribution to the reduction of Langevin recombination. An analytical formula,...
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Photophysics of Untethered ZnTPP-Fullerene Complexes in Solution
PublikacjaThe spectroscopy and dynamic behavior of the self-assembled, Soret-excited zinc tetraphenylporphyrin (ZnTPP) plus fullerene (C60) model system in solution has been examined using steady state fluorescence quenching, nanosecond time-correlated single photon counting, picosecond fluorescence upconversion, and picosecond transient absorption methods. Evidence of ground state complexation is presented. Steady-state quenching of the...
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Photocatalytic and Antimicrobial Properties of Ag2O/TiO2 Heterojunction
PublikacjaAg2O/TiO2 heterojunctions were prepared by a simple method, i.e., the grinding of argentous oxide with six different titania photocatalysts. The physicochemical properties of the obtained photocatalysts were characterized by diffuse-reflectance spectroscopy (DRS), X-ray powder diffraction (XRD) and scanning transmission electron microscopy (STEM) with an energy dispersive X-ray spectroscopy (EDS). The photocatalytic activity was...
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Electrochemical and photoelectrochemical characterization of photoanodes based on titania nanotubes modified by a BiVO4 thin film and gold nanoparticles
PublikacjaTitania nanotubes (TNT) modified with thin films of bismuth vanadate (BiVO4) and gold nanoparticles (GNP) were photoelectrochemically characterized as photoanodes for water photooxidation. Presence of bismuth vanadate enhanced efficiency of photocurrent generation in comparison with pristine TNTs under visible light illumination. Besides an extended range of absorbed light, the presence of both BiVO4 and GNP reduced the charge...
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Interactions of positrons with atoms and molecules
PublikacjaThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Quenching effects in organic electroluminescence
PublikacjaWe examine various electronic processes that underlie the quenching of the emission from highly efficient phosphorescent and electrophosphorescent organic solid-state molecular systems. As an example, we study the luminescent efficiencies from the phosphorescent iridium (III) complex, fac tris (2-phenylpyridine) iridium [(Ir (ppy)3] doped into a diamine derivative doped polycarbonate hole-transporting matrix and in the form...
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Highly Occupied Surface States at Deuterium-Grown Boron-Doped Diamond Interfaces for Efficient Photoelectrochemistry
PublikacjaPolycrystalline boron-doped diamond is a promising material for high-power aqueous electrochemical applications in bioanalytics, catalysis, and energy storage. The chemical vapor deposition (CVD) process of diamond forma-tion and doping is totally diversified by using high kinetic energies of deu-terium substituting habitually applied hydrogen. The high concentration of deuterium in plasma induces atomic arrangements and steric...
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Low energy electron attachment to platinum(II) bromide (PtBr2)
PublikacjatDissociative electron attachment to PtBr2in the gas phase was studied in the low electron energy rangefrom zero up to 10 eV with an energy resolution of 150 meV. The experiments were carried out using ahemispherical electron monochromator coupled with a quadrupole mass spectrometer and pulse count-ing acquisition system. The only anion observed was Br−. This ion is formed at three resonance electronenergies: 0.4 eV, 1.2 eV and...
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Low energy elastic electron scattering from benzonitrile (C6H5CN)
PublikacjaWe present experimental differential elastic scattering cross sections (DCSs) for low energy electron scattering from benzonitrile along with integral and momentum-transfer cross sections that are determined from these DCSs. The measurements of DCSs are obtained using the relative flow method with helium as the standard gas, in a crossed electron-molecular gas beam arrangement. Our measurements are made at incident electron energies...
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Enhanced photocatalytic activity of accordion-like layered Ti3C2 (MXene) coupled with Fe-modified decahedral anatase particles exposing {1 0 1} and {0 0 1} facets
PublikacjaNew composites consisting of decahedral anatase particles exposing {001} and {101} facets coupled with accordion-like layered Ti3C2 with boosted photocatalytic activity towards phenol and carbamazepine degradation were investigated. The photocatalysts were characterized with X-ray diffraction (XRD), diffuse reflectance spectroscopy (DR/UV–Vis), Brunauer-Emmett-Teller (BET) specific surface area, Raman spectroscopy, scanning electron...
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Enabling simultaneous redox transformation of toxic chromium(VI) and arsenic(III) in aqueous media—A review
PublikacjaSimultaneous 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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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublikacjaThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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The role of electrolysis and enzymatic hydrolysis treatment in the enhancement of the electrochemical properties of 3D-printed carbon black/poly(lactic acid) structures
PublikacjaAdditive manufacturing, also known as 3D printing, is beginning to play an unprecedented role in developing many applications for industrial or personalized products. The conductive composite structures require additional treatment to achieve an electroactive surface useful for electrochemical devices. In this paper, the surfaces of carbon black/poly(lactic acid) CB-PLA printouts were activated by electrolysis or enzymatic digestion...