Search results for: PROTON COUPLED ELECTRON CHARGE TRANSFER
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The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublicationExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
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Scheelite-Type Wide-Bandgap ABO4 Compounds (A = Ca, Sr, and Ba; B = Mo and W) as Potential Photocatalysts for Water Treatment
PublicationIn the present study, alkaline-earth metal scheelite-type compounds ABO4 (A = Ca, Sr, Ba, B = Mo, W) synthesized by a hydrothermal method were systematically studied. The as-obtained photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller surface area analysis (BET), UV–Vis diffuse reflectance spectroscopy (DR/UV-Vis), photoluminescence, and thermoluminescence (TL)...
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A novel (Ti/Ce)UiO-X MOFs@TiO2 heterojunction for enhanced photocatalytic performance: Boosting via Ce4+/Ce3+ and Ti4+/Ti3+ redox mediators
PublicationTitanium-substituted cerium-oxo-based UiO MOFs with terephthalate linkers modified by various groups (–Br, –NH2, –NO2) or their derivatives (N-heterocyclic or biphenyl groups) were combined with titanium dioxide in a multistep route to obtain a core-shell-like architecture. DFT simulations showed that Ce- and bimetallic Ti/Ce- MOFs exhibited different charge compensation. Extended characterization revealed the formation of heterojunctions between...
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Investigation of the electrochemical behaviour of AA1050 aluminium alloy in aqueous alkaline solutions using Dynamic Electrochemical Impedance Spectroscopy
PublicationThe paper presents the electrochemical behaviour of aluminium alloy AA1050 in aqueous alkaline media in the pH range 14–8.5. Electrochemical study was applied in order to obtain comprehensive information on the mechanism and kinetics of the process of anodic dissolution of aluminium, supplemented by monitoring of surface topography using an electron microscope. The corrosion rate of AA1050 increases with increasing concentration...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublicationTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Two kinds of oxygen vacancies in lithium titaniate doped with copper as detected by EPR
PublicationLithium titanate (Li1+xTi2-xO4) doped with Cu2+ ions was synthesized by sol-gel processing method. The structure and morphology are characterized by X-ray Diffraction (XRD), X-ray Photoemission Spectroscopy (XPS), Scanning Electron Microscopy (SEM) and Electron Paramagnetic Resonance (EPR). Spin Hamiltonian parameters describing Zeeman and hyperfine interaction for 63Cu2+ ions were obtained from EPR spectra simulations. The spectra...
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The impact of air humidity on the operation of proton exchange membrane fuel cells determined using dynamic electrochemical impedance spectroscopy
PublicationThis paper describes the changes in the fuel cell impedance across a range of current loads and humidity changes. The changes of each equivalent circuit parameters representing specific processes occurring in fuel cells, as a function of humidity and current changes, were determined. Within the combined scope of current and humidity, the optimal working conditions of the cells were determined, corresponding to the lowest impedance...
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Low energy elastic scattering of electrons from hexafluoropropene (C3F6)
PublicationWe present cross sections from a joint experimental and theoretical study on elastic electron scattering from hexafluoropropene (C3F6) in the gas phase. The experimental results, using low energy electron spectroscopy, were obtained at incident electron energies of 0.5, 1, 1.5, 2, 3, 4, 5, 6, 10, 12, 15 and 20 eV, for scattering angles ranging from 10°to 130°. The theoretical method used in the computation of the integral, momentum...
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Beyond Antioxidant Activity: Redox Properties of Catechins May Affect Changes in the DNA Methylation Profile—The Example of SRXN1 Gene
PublicationThe role of catechins in the epigenetic regulation of gene expression has been widely studied; however, if and how this phenomenon relates to the redox properties of these polyphenols remains unknown. Our earlier study demonstrated that exposure of the human colon adenocarcinoma HT29 cell line to these antioxidants affects the expression of redox-related genes. In particular, treatment with (−)-epigallocatechin (EGC) downregulated...
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Heterojunction of (P, S) co-doped g-C3N4 and 2D TiO2 for improved carbamazepine and acetaminophen photocatalytic degradation
PublicationNovel photocatalysts of phosphorus and sulfur co-doped graphitic carbon nitride incorporated in 2D TiO2 structure were successfully fabricated and applied for solar-driven degradation of emerging pollutants from the group of pharmaceuticals not susceptible to biodegradation. The hybrid photocatalysts with different loadings of (P, S)-doped g-C3N4 were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR),...
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublicationIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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Modification of Titanium (IV) Dioxide with Small Silver Nanoparticles: Application in Photocatalysis
PublicationThe surface of commercial TiO2 compounds (P25 and ST01) has been modified with Ag nanoparticles induced by radiolysis. On P25, the Ag nanoclusters are very small (1−2 nm) and homogeneous in size while on ST01, two populations of nanoparticles are obtained, small nanoparticles (1−2 nm) and larger ones (mean diameter 7 to 12 nm depending on the silver loading). The photocatalytic properties of Ag-modified TiO2 have been studied for...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublicationA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Design and Application of Magnetic Photocatalysts for Water Treatment. The Effect of Particle Charge on Surface
PublicationCore-interlayer-shell Fe3O4/SiO2/TiO2, CoFe2O4/SiO2/TiO2 and BaFe12O19/SiO2/TiO2 magnetic photocatalysts were obtained. A water-in-oil microemulsion system with suitable surfactants was used for functionalization of the magnetic core with silica interlayer and TiO2-based photocatalyst. Uncoated and coated particles were characterized by electrophoretic meaurements, X-ray diffractometry (XRD), scanning electron microscopy (SEM),...
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Computing algebraic transfer entropy and coupling directions via transcripts
PublicationMost random processes studied in nonlinear time series analysis take values on sets endowed with a group structure, e.g., the real and rational numbers, and the integers. This fact allows to associate with each pair of group elements a third element, called their transcript, which is defined as the product of the second element in the pair times the first one. The transfer entropy of two such processes is called algebraic transfer...
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Application of the distributed transfer function method and the rigid finite element method for modelling of 2-D and 3-D systems
PublicationIn the paper application of the Distributed Transfer Function Method and the Rigid Finite Element Method for modelling of 2-D and 3-D systems is presented. In this method an elastic body is divided into 1-D distributed parameter elements (strips or prisms). The whole body (divided into strips or prism) is described by a set of coupled partial differential equations. Solving this equations in the state space form it is possible...
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Study of ZrS3-based field-effect transistors toward the understanding of the mechanisms of light-enhanced gas sensing by transition metal trichalcogenides
PublicationExtending knowledge of the properties of low-dimensional van der Waals materials, including their reactivity to the ambiance, is important for developing innovative electronic and optoelectronic devices. Transition metal trichalcogenides with tunable optical band gaps and anisotropic conductivity are an emerging class among low- dimensional structures with the possibility of gate tunability and photoreactivity. These properties...
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Biosilica from sea water diatoms algae—electrochemical impedance spectroscopy study
PublicationHere, we report on an electrochemical impedance study of silica of organic origin as an active electrode material. The electrode material obtained from carbonized marine biomass containing nanoporous diatoms has been characterised by means of XRD, IR, SEM and EIS. Dif- ferent kinds of crystallographic phases of silica as a result of thermal treatment have been found. The electrode is electrochemically stable during subsequent cyclic...
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Application of electrochemical impedance spectroscopy to monitoring discharging process of nickel/metal hydride battery.
PublicationThis paper presents the possibility of applying impedance analysis to cell diagnostics. In order to obtain characteristic curves of both electrodes of a NiMH battery simultaneously, a reference electrode was added into the circuit. The authors analysed the cell under three cases, i.e. when its properties are determined only by the state of the positive electrode, only by the state of the negative electrode, or when both electrodes...
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New bulk liquid membrane oscillator composed of two coupled oscillators with diffusion-mediated physical coupling
PublicationA new type of bulk liquid membrane system, which represents the first example of a bulk liquid membrane oscillator characterised by the presence of two coupled oscillators, is described. When the benzyldimethyltetradecylammonium chloride surfactant undergoes an oscillatory mass transfer through a nitromethane liquid membrane, a new liquid layer (phase X) appears between the membrane and the acceptor phase. Kinetic analysis provides...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublicationWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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The influence of nanostructures size on V2O5 electrochemical properties as cathode materials for lithium ion battery
PublicationIn this paper, V2O5 nanostructures with a size depending on the annealing temperature are successfully synthesized by a sol-gel method. The crystal structure and morphology of samples are characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), selected area electron diffraction (SEAD) and scanning electron microscopy (SEM), respectively. Electrochemical testing such...
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Anaerobic consortia mediate Mn(IV)-dependent anaerobic oxidation of methane
PublicationManganese-dependent anaerobic oxidation of methane (Mn-AOM) is a major methane sink and vital to mitigating global warming. However, it is difficult for microorganisms to mediate electron transfer between the hardly dissolved CH4 and insoluble Mn(IV) minerals, leading to poor understanding of species mediating Mn-AOM. This study successfully enriched an anaerobic consortium mediating AOM driven by Mn-dependent respiratory growth,...
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High catalytic performance of laccase wired to naphthylated multiwall carbon nanotubes
PublicationThe direct electrical connection of laccase on the electrode surface is a key feature in the design of efficient and stable biocathodes. However, laccases can perform a direct electron transfer only when they are in the preferable orientation toward the electrode. Here we report the investigation of the orientation of Laccase from Amano on multi-walled carbon nanotube surface modified with naphthalene group. Naphthylated multi...
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High order of nongeminate recombination in organic bulk heterojunction solar cells
PublicationWe analyze high order of nongeminate recombination in organic donor–acceptor bulk heterojunction solar cells. The model of recombination where an exciton annihilates on an electron–hole Langevin bound pair near donor–acceptor interface has been applied in our studies. We obtained satisfactory agreement between experimental results and theoretical calculations for the concentration dependences of several parameters characterizing...
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Enhanced electrochemical activity of boron-doped nanocarbon functionalized reticulated vitreous carbon structures for water treatment applications
PublicationAn extraordinary charge transfer kinetics and chemical stability make a boron-doped diamond (BDD) a prom- ising material for electrochemical applications including wastewater treatment. Yet, with flat geometrical sur- faces its scaling options are limited. In this study, the reticulated Vitreous Carbon (RVC) served as a substrate for boron-doped diamondized nanocarbons (BDNC) film growth resulting with complex heterogeneity carbon structures...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublicationThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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Combined effect of nitrogen-doped functional groups and porosity of porous carbons on electrochemical performance of supercapacitors
PublicationIn this work, nitrogen-doped porous carbons obtained from chitosan, gelatine, and green algae were investigated in their role as supercapacitor electrodes. The effects of three factors on electrochemical performance have been studied— of the specific surface area, functional groups, and a porous structure. Varying nitrogen contents (from 5.46 to 10.08 wt.%) and specific surface areas (from 532 to 1095 m2g−1) were obtained by modifying...
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Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
PublicationThe photophysics of a series of Ru(II) dyads based on the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline ligand was investigated. The ability of these metal complexes to intercalate DNA and induce cell death upon photoactivation makes them attractive photosensitizers for a range of photobiological applications, including photodynamic therapy. In the present study, time-resolved transient absorption and emission spectroscopy...
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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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Scanning electrochemical micrographs of poly(lactic acid) 3D printed electrodes ablated by femtosecond laser
Open Research DataThe dataset contains the scanning electrochemical micrographs of the femtosecond laser (FSL) ablation at the surface of commercially available carbon black-filled poly(lactic acid) 3D printed electrode. The process is used for the increase of the charge transfer of this electrode in electrochemical studies.
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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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Collision Strengths of Astrophysical Interest for Multiply Charged Ions
PublicationThe electron impact excitation and ionization processes are crucial for modeling the spectra of different astrophysical objects, from atmospheres of late-type stars to remnants of supernovae and up to the light emission from neutron star mergers, to name just a few. Despite their signifi- cance, however, little is known quantitatively about these processes for low- and medium-impact energies of, say, Ekin . 5000 eV of the free...
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Electron impact iozization of CCl4 and SF6 embedded in superfluid helium droplets
PublicationElectron impact ionization of helium nano-droplets containing several 104 He atoms and doped with CCl4 or SF6 molecules is studied with high-mass resolution. The mass spectra show significant clustering of CCl4 molecules, less so for SF6 under our experimental conditions. Positive ion efficiency curves as a function of electron energy indicate complete immersion of the molecules inside the helium droplets in both cases. For CCl4...
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A pore-scale thermo–hydro-mechanical model for particulate systems
PublicationA pore scale numerical method dedicated to the simulation of heat transfer and associated thermo–hydro-mechanical couplings in granular media is described. The proposed thermo–hydro-mechanical approach builds on an existing hydromechanical model that employs the discrete element method for simulating the mechanical behavior of dense sphere packings and combines it with the finite volume method for simulating pore space fluid flow...
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Tomasz Majchrzak dr inż.
PeopleDr inż. Tomasz Majchrzak urodził się 29.01.1992 roku w Elblągu. W młodym wieku przejawiał zainteresowania z zakresu nauk społecznych i historii, stąd wykształcenie średnie uzyskał w I LO w Elblągu w klasie o profilu społeczno-prawnym. Jednak, rzucając sobie wyzwanie, zdecydował się wybrać studia na Wydziale Chemicznym Politechniki Gdańskiej, z którym związany jest do teraz. Swoją karierę naukową rozpoczął jeszcze na studiach inżynierskich...
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Emission Profiles of Volatiles during 3D Printing with ABS, ASA, Nylon, and PETG Polymer Filaments
PublicationIn this short communication we characterize the emission of volatile organic compounds (VOCs) from fused filament fabrication (FFF) 3D printing using four polymer materials, namely polyethylene terephthalate glycol-modified (PETG), acrylonitrile styrene acrylate (ASA), Nylon, and acrylonitrile butadiene styrene (ABS). Detailed emission profiles are obtained during thermal degradation of the polymers as a function of temperature...
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Revealing dynamic changes of the volatile profile of food samples using PTR–MS
PublicationVolatile compounds carry valuable information regarding the properties of foodstuffs. Volatiles emitted from food can be used as, for example, indicators of quality, shelf-life, or authenticity. A better understanding of the multitude of transformations which occur during food processing could facilitate the optimisation of production, increase the desirability of food products, and also their wholesomeness. However, as some of...
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Bezpośrednia analiza próbek z wykorzystaniem techniki spektrometrii mas. Cz. II. Technika PTR – MS – ciekawe rozwiązanie metodyczne w zakresie spektrometrii mas
PublicationTechnika spektrometrii mas stanowi niezwykle istotne narzędzie badawcze, umożliwiające uzyskanie wielu cennych informacji, dotyczących składu chemicznego wielu próbek rzeczywistych pochodzenia biologicznego, farmaceutycznego i spożywczego. Spektrometr mas zazwyczaj pełni role detektora w przypadku stosowania połączenia z urządzeniami chromatograficznymi (GC, LC). Dzięki zastosowaniu pewnych modyfikacji aparaturowych i metodycznych,...
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Production of singlet oxygen atoms by photodissociation of oxywater
PublicationQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Analysis of pesticide residue in tomato samples using analytical protocol based on application of QuEChERS technique and GC-ECD system
PublicationQuEChERS sample preparation method was used for the determination of 10 pesticides and their metabolites in tomato samples, coupled to gas chromatography with electron capture detector (GCECD). The experimental parameters including oven temperature program, amount of the sample and purifying agent were optimized. The GC-ECD method was validated in terms of linearity, selectivity and recovery. The limits of detection (LODs) of the...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Vibrational excitation of acetylene by positron impact
PublicationVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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The luminescence study of Ga1.98–xAlxO3:0.02Cr3+ coumpounds.
Open Research DataA chemical and mechanical pressure-induced photoluminescence tuning method was developed through structural evolution and hydrostatic pressure involving phase transition. A series of Ga1.98−xAlxO3:0.02Cr3+ phosphors were synthesized by collaborators from National Taiwan University. Structural evolution reveals a crystal phase change with the incorporation...
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Comprehensive thermodynamic analysis of the CAES system coupled with the underground thermal energy storage taking into account global, central and local level of energy conversion
PublicationA key aspect of CAES is the optimal configuration of the thermodynamic cycle. In this paper, the situation of cooperation between the current conventional power plants and wind farms is analyzed, and then, based on thermodynamic models, the process of storing thermal and electrical energy in the CAES system coupled with a heat storage and recovery is developed. Therefore, three levels can be distinguished, namely: the global level...
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Weak localization competes with the quantum oscillations in a natural electronic superlattice: The case of Na1.5(PO2)4(WO3)20
PublicationWe report an investigation of the combined structural and electronic properties of the bronze Na1.5(PO2)4(WO3)20. Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge density wave instability make this bulk material a natural superlattice with a reduced number of carriers and Fermi energy. Signatures of multilayered two-dimensional (2D) electron weak localization are consequently reported,...
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Detecting coupling directions with transcript mutual information: A comparative study
PublicationCausal relationships are important to understand the dynamics of coupled processes and, moreover, to influence or control the effects by acting on the causes. Among the different approaches to determine cause-effect relationships and, in particular, coupling directions in interacting random or deterministic processes, we focus in this paper on information-theoretic measures. So, we study in the theoretical part the difference between...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublicationW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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Photocatalytical degradation of toluene and cyclohexane using LED illumination
PublicationA sol-gel process followed by hydrothermal reaction was used to prepare coupled WO3-TiO2 photocatalysts with varying amounts of WO3 in respect to TiO2 (3 mol% and 5 mol% respectively). Additionally, photocatalysts have been subjected to different calcination temperatures of 400ºC and 800ºC, which allowed us to compare how these affect photodegradation efficiency. Photocatalysts were characterized under a scanning electron microscope,...