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Search results for: C-1305
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Fabrication of high-density nitrogen-vacancy (NV) center-enriched diamond particles through methyl trityl amine (C20H19N) seeding
PublicationDiamond particles (DPs) show promise for advanced applications in bioimaging and quantum sensing due to the presence of defect centers. This work reports a unique growth process for diamond particles composed of nitrogen-vacancy centers (NV-DPs) using a methyl trityl amine (C20H19N) diamondoid seed, which acts as a nitrogen source for NV creation. Growth was performed via microwave plasma-assisted chemical vapor deposition in a...
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Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublicationTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants
PublicationIn this study, anatase samples enclosed by the majority of three different crystal facets {0 0 1}, {1 0 0}, and {1 0 1} were successfully synthesized. These materials were further studied toward photocatalytic degradation of phenol and toluene as model organic pollutants in water and gas phases. The obtained results were analyzed concerning their surface structure, reaction type, and surface development. Moreover, the regression...
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MgPdSb─An Electron-Deficient Half-Heusler Phase
PublicationThe half-Heusler family consists of many semiconducting intermetallic compounds, virtually all of them having a valence electron count (VEC) of 18. We have studied an electron-deficient (VEC = 17) phase MgPdSb and its Pd-stuffed variant MgPd1.25Sb. The cubic F4̅3m crystal structure was confirmed by the Rietveld refinement of powder X-ray diffraction (XRD) data. The lattice parameter is a = 6.284 and 6.335 Å for MgPdSb and MgPd1.25Sb,...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Extracellular biosynthesis of cobalt ferrite nanoparticles by Monascus purpureus and their antioxidant, anticancer and antimicrobial activities: Yield enhancement by gamma irradiation
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublicationNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublicationApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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3D Hierarchical Boron-Doped Diamond-Multilayered Graphene Nanowalls as an Efficient Supercapacitor Electrode
PublicationSynthesis of stable hybrid carbon nanostructure for high-performance supercapacitor electrode with long life-cycle for electronic and energy storage devices is a real challenge. Here, we present a one-step synthesis method to produce conductive boron-doped hybrid carbon nanowalls (HCNWs), where sp2-bonded graphene has been integrated with and over a three-dimensional curved wall-like network of sp3-bonded diamond. The spectroscopic...
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A giant 2-dimensional dielectric response in a compressed hydrogen-bonded hybrid organic–inorganic salt
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Pressure-Enhanced Environment Effects in Ferrocene Phases
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In vivo and in vitro study of a novel nanohydroxyapatite sonocoated scaffolds for enhanced bone regeneration
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A low-band gap, nitrogen-modified titania visible-light photocatalyst
PublicationFotokatalizatory tlenku tytanu(IV) zmodyfikowanego azotem zostały zsyntetyzowane poprzez ogrzewanie wodorotlenku tytanu i mocznika w temperaturze 400ºC. Otrzymane fotokatalizatory charakteryzują się silną absorpcją w zakresie promieniowania widzialnego (400-500 nm) odznaczając się niskimi wartościami energii pasma wzbronionego (2,20 i 2,46 eV). Aktywność fotokatalityczną w świetle widzialnym potwierdzono przeprowadzając reakcję...
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Modification of titanium dioxide with platinum ions and clusters: application in photocatalysis
PublicationW celu polepszenia właściwości fotokatalitycznych, TiO2 (komercyjny-P25 oraz syntezowany metoda zol-żel) był domieszkowany za pomocą jonów lub klasterów [Pt3(CO)6]62- platyny. Własności fizyczne fotokatalizatorów były badane za pomocą elektronowego mikroskopu transmisyjnego (TEM), dyfraktometru rentgenowskiego (XRD) oraz analizatora powierzchni właściwej (BET). Dyfuzyjna spektrometria odbiciowa (DRS) została zastosowana w celu...
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Antibiotic loaded microspheres as antimicrobial delivery systems for medical applications
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Surface Site Modulations by Conjugated Organic Molecules To Enhance Visible Light Activity of ZnO Nanostructures in Photocatalytic Water Splitting
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Standard and Fast Selective Catalytic Reduction of NO with NH3on Zeolites Fe-BEA
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Photocatalysis Involving a Visible Light-Induced Hole Injection in a Chromate(VI)–TiO2 System
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Surface phenomena in discotic liquid crystals investigated using polarized FTIR transmission spectroscopy
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Doping-Induced Immobile Charge Carriers in Polyazomethine: A Spectroscopic Study
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New D−π–D−π–A Systems Based on Phenothiazine Derivatives with Imidazole Structures for Photovoltaics
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Dyes based on the D/A-acetylene linker-phenothiazine system for developing efficient dye-sensitized solar cells
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Effect of carbonate substitution on physicochemical and biological properties of silver containing hydroxyapatites
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Synthesis, Growth Mechanism, and Electrochemical Properties of Hollow Mesoporous Carbon Spheres with Controlled Diameter
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Facile Deposition of Pd Nanoparticles on Carbon Nanotube Microparticles and Their Catalytic Activity for Suzuki Coupling Reactions
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Catalytic Carbonization of Chlorinated Poly(vinyl chloride) Microfibers into Carbon Microfibers with High Performance in the Photodegradation of Congo Red
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Photocatalytic Activity of TiO2 Modified with Hexafluorometallates—Fine Tuning of Redox Properties by Redox-Innocent Anions
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Spectroscopic and Spectroelectrochemical Studies on Redox Properties of Zinc Sulfide and Their Consequences on Photocatalytic Activity
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Self-Sensitized Photocatalytic Degradation of Colorless Organic Pollutants Attached to Rutile Nanorods—Experimental and Theoretical DFT+D Studies
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Properties of Charge Carrier Traps in Lu2O3:Tb,Hf Ceramic Storage Phosphors Observed by High-Pressure Spectroscopy and Photoconductivity
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Energy Level Structure of Bi3+ in Zircon and Scheelite Polymorphs of YVO4
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Synergetic effect-triggered performance promotion of Sr3−xBaxP5N10Cl:Eu2+ phosphors
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Luminescence Spectra of β-SiAlON/Pr3+ Under High Hydrostatic Pressure
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Thermal stabilization and energy transfer in narrow-band red-emitting Sr[(Mg2Al2)1−y(Li2Si2)yN4]:Eu2+phosphors
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Dual-emission Eu-doped Ca2−xSrxPN3 nitridophosphate phosphors prepared by hot isostatic press
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Ultra-high-efficiency near-infrared Ga2O3:Cr3+ phosphor and controlling of phytochrome
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Manipulating Electrical Properties of Nanopatterned Double-Barrier Schottky Junctions in Ti/TiOx/Fe Systems
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How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids
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Characteristics of hybrid chitosan/phospholipid-sterol, peptide coatings on plasma activated PEEK polymer
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Effect of UV radiation and chitosan coating on the adsorption-photocatalytic activity of TiO2 particles
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Efficient synthesis of PMMA@Co0.5Ni0.5Fe2O4 organic-inorganic hybrids containing hyamine 1622 – Physicochemical properties, cytotoxic assessment and antimicrobial activity
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Inert gas condensation made bimetallic FeCu nanoparticles - plasmonic response and magnetic ordering
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Study of Phase Transformation Processes Occurring in the Nanocrystalline Iron/Ammonia/Hydrogen System by the Magnetic Permeability Measurement Method
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Novel biocatalytic systems for maintaining the nucleotide balance based on adenylate kinase immobilized on carbon nanostructures
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Dynamics of Organic Cations in Switchable Quinuclidinium Metal Chloride Dielectrics
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Tracking of the Multimodal Ordering Process in FePd Alloy
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Self-assemblies of novel magnesium porphyrins mimicking natural chlorosomal bacteriochlorophylls
PublicationSelf-assembling porphyrins are promising materials to mimic natural bacteriochlorophylls c, d, or e encountered in the chlorosomes of photosynthetic bacteria. We have studied four novel magnesium porphyrins mimicking this chlorosomal antenna system. In contrast to previous articles reporting synthetic Zn-porphyrins, our studies focus on porphyrins with Mg as the central atom, which mimic more closely the natural bacteriochlorophylls....
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Photosensitization of TiO2 and SnO2 by Artificial Self-Assembling Mimics of the Natural Chlorosomal Bacteriochlorophylls
PublicationOf 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...