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Publications (42)
Optimization of the efficiency of the photocatalytic degradation of organic and pharmaceutical pollutants represents a matter of fundamental and practical interest. The present experimental and DFT study deals with evaluation of OH radical binding energy as a simple computational descriptor of the catalytic activity of d-metal-decorated TiO2 photoc...
Electrochemical advanced oxidation processes (EAOPs) are at the forefront of scientific research as green technologies aimed at effectively purifying polluted aquatic environments. These methods utilize electrochemical processes to generate reactive oxygen species (ROS), such as the hydroxyl radical (•OH), either on the anode surface or within the...
Last decade, a growing emphasis on developing sustainable and environmentally friendly technologies for electro-oxidative wastewater treatment has catalyzed innovation and spurred research efforts worldwide. Researchers may explore the use of renewable energy sources to drive electrochemical processes, as well as the development of eco-friendly ele...
Electrodeposition of selected d-metals by in-situ electrodeposition as a method for improvement of electrocatalytic activity of conventional electrodes for alkaline hydrogen evolution has been attracting the attention of researchers for about two decades. The modification of metal electrodes by ionic activators as a combination of two (binary syste...
Efficient removal of antibiotic residues from the water using environmentally friendly and zero-waste technologies represents an emerging challenge. The increasing development of photocatalytic materials needs a comprehensive and systematic approach to understand the principles behind their performance. In this contribution, the Cu-decorated TiO2 n...
Indocyanine green (ICG) is the FDA-approved fluorescent dye used for in vivo medical imaging, diagnostics, and photothermal therapy. However, this dye is easily degradable in the human vascular system, and therefore its stabilization is preferable. In this work, ICG molecules were stabilized by their adsorption on the surface of the L-methionine-ca...
1) Background: An increasing use of pharmaceutics imposes a need for the permanent development of efficient strategies, including the tailoring of highly specific new materials for their removal from the environment. Photocatalytic degradation has been the subject of increasing interest of the researchers in the field. (2) Methods: This paper is fo...
Electrochemical removal of organic pollutants represents an attractive methodology in water depollution. The key challenges for researchers comprise finding simple, affordable electrode materials with satisfactory efficiency in all ranges of pollutant concentration. Electrochemical oxidation of a mixture of phenol-based dyes: bromocresol green (BCG...
Organophosphates are widely used nowadays. They have applications as pesticides, drugs, plasticizers, flame retardants or chemical warfare agents. Their acute toxicity is ascribed to the inhibition of acetylcholinesterase, a key enzyme in the transmission of nerve impulses in animals. Their toxic effects manifest by acetylcholine accumulation in th...
This paper presents a comparative analysis of three carbon-based electrodes: bare multiwalled carbon nanotubes (MWCNT), SnO2/MWCNT, and PbO2/graphene-nanoribbons (PbO2/GNR) composites, as anodes for the electrooxidative degradation of Rhodamine B as a model organic pollutant. Anodic electrooxidation of Rhodamine B was performed on all three electro...
Pyrolytic tire (PT) chars were first produced from waste car tires (WCT) through carbonization process at 800 °C, for different retention times. Then, best PT-char sample by its physicochemical properties (WCT 800(1 h)) was further tested for its ability to adsorb Rhodamine B (RhB) dye from aqueous solutions. Structural characterization of synthesi...
Background
Gold-based complexes represent a new class of potential metallodrugs. Although their action mechanism is not entirely understood, it was shown that gold complexes inhibit some enzymes’ activities. One among them, Na,K-ATPase is emerging as an essential target for various anticancer drugs. The functionalization of nanoparticles by gold(II...
Within the fast development of the computational technologies during the past two decades, applications of theoretical chemistry emerged to almost every aspect of scientific research, including materials research, electrocatalysis and environmental protection. Removal of organic pollutant by electrochemical oxidation is a rather novel, perspective...
(1) Background: The development of highly efficient methods for removing hazardous substances from the environment attracts increasing attention. Understanding the basic principles of the removal processes using graphene materials is equally essential to confirm their application efficiency and safety. (2) Methods: In this contribution, adsorption...
Investigations of interactions of highly toxic substances with various materials by methods of theoretical chemistry are of considerable interest for prediction of their behavior, as it is difficult to investigate experimentally. In this contribution, adsorption of two hazardous organophosphate compounds-dimethoate and sarin-on graphene, has been i...
Investigations of interactions of highly toxic substances with various materials by methods of theoretical
chemistry are of considerable interest for prediction of their behavior, as it is difficult to investigate experimentally. In
this contribution, adsorption of two hazardous organophosphate compounds – dimethoate and sarin – on graphene,
has be...
Citrate-capped gold nanoparticles (AuNPs) were functionalized with three distinct antitumor gold(III) complexes, e.g., [Au(N,N)(OH)2][PF6], where (N,N)=2,2'-bipyridine; [Au(C,N)(AcO)2], where (C,N)=deprotonated 6-(1,1-dimethylbenzyl)-pyridine; [Au(C,N,N)(OH)][PF6], where (C,N,N)=deprotonated 6-(1,1-dimethylbenzyl)-2,2'-bipyridine, to assess the cha...
The simple green method for synthesis of stable L-Methionine (L-Met) capped silver (Ag@LM NPs) and gold (Au@LM NPs) nanoparticles (NPs) without adding any additional reduction agent or stabilizer was developed. Colloidal dispersions were characterized by UV-Vis spectrophotometry. The size and spherical shape of NPs were evaluated by transmission el...
Esters of organophosphorus acids (OPs) are widely used nowadays. They have an application as pesticides, drugs, or chemical warfare agents. Their acute toxicity is ascribed to the inhibition of acetylcholinesterase (AChE), a key enzyme in the transmission of nerve impulses in mammals. Their toxic effects are manifested by the accumulation of acetyl...
In this work, nickel (Ni) cathode for hydrogen evolution reaction (HER) in alkaline medium, was modified by a combination of in situ ionic activators, based on three d-metals (Co, Cu and Mo). Catalytic performance of new Co-Cu-Mo cathode was improved compared to pure Ni in view of both increased HER reaction rate and improved energy efficiency - re...
Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe²⁺ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of...
The present paper deals with investigation of the interaction between selected simple structure Au(III) ([AuCl4]¯, [AuCl2(dmso)2]+, [AuCl2(bipy)]+) and Pt(II) ([PtCl2(dmso)2]) complexes with Na/K-ATPase as the target enzyme, using experimental and theoretical approach. Reaction stoichiometries and binding constants for these enzyme/complex systems...
A wide use of pesticides in modern agriculture and other areas results in an urgent need for their efficient removal from the environment. Adsorption of pesticides is one of the most commonly used strategies for this task. Here we analyze the adsorption of two organophosphorus pesticides, dimethoate (DMT) and chlorpyrifos (CPF), on graphene-based m...
The adsorption of thiacyanine dye molecules on citrate-stabilized silver nanoparticle clusters drop-cast onto freshly cleaved mica or highly oriented pyrolytic graphite surfaces is examined using colocalized surface-enhanced Raman spectroscopy and atomic force microscopy. The incidence of dye Raman signatures in photoluminescence hotspots identifie...
Efficient removal of different pollutants from the environment has become one of the most important challenges of modern society. Here we present a multidisciplinary study of the removal of two organophosphate pesticides (OPs), dimethoate and chlorpyrifos, from water using graphene-based nanomaterials. First, using different techniques such as XPS,...
In this paper we discussed various factors contributing to the improvement of hydrogen evolution reaction (HER) activity of Ni and stainless steel electrodes activated by in situ addition of NiCoMo activators, using a combination of experimental techniques and DFT calculations. By comparing energy consumption of stainless steel (SS) electrodes in a...
p>A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O...
A systematic ab initio (DFT GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex c arbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O i...
The paper presents the results of the experimental and theoretical study of 3,3′-disulfopropyl-5,5′-dichlorothiacyanine sodium salt (TC) adsorption and J-aggregation on the surface of citrate-capped silver nanoparticles (AgNPs) with an average particle size 10 nm. Various nanospectroscopy techniques such as UV-vis, TEM, AFM, DLS, ζ potential, and f...
Tungsten carbide (WC) is in the focus of current research as a suitable electrocatalyst support. Typically, supported monometallic system are investigated, in spite the fact that practice in catalysis shows that multimetallic systems can have significantly better performance compared to monometallic counterparts. In this work, WC-supported Pd3Au ov...
The reaction between [PtCl2(DMSO)2] and L-cysteine (L-Cys) has been investigated in the presence of micelles of sodium dodecyl sulfate (SDS)-as a model for biological membranes. Additionally, the inhibitory effect of [PtCl2(DMSO)2] on the Na+,K +-ATPase activity and its partial prevention with 10 mM L-Cys were demonstrated. The interaction of L-Cys...
Adsorption of O, O2, and OH on Pt(111), Pt(100), and Pt(110) surfaces was studied using periodic DFT calculations. It was found that generally adsorbate-surface interaction strengths increase with the decrease in surface packing density. On the Pt(111) surface the dissociation of O2 molecule was not predicted, but it was predicted on Pt(100) and Pt...
In this work WC-supported metal monolayers (Cu, Ru, Rh, Pd, Ag, Ir, Pt and Au) are investigated using Density Functional Theory in order to establish general trends regarding monolayer stability, electronic structure and reactivity. Using calculated hydrogen–metal bond energies and available data on the exchange current densities (j0) for hydrogen...
Platinum and palladium overlayers on W- and C-terminated WC(0001) surface, at coverage ranging from 0.25 ML to 2 ML, have been studied using DFT approach. Strong adhesion of metal monolayers to the WC support, accompanied by a modification of electronic structure, was evidenced. Calculated values of hydrogen binding energy on studied metal overlaye...
Computational study of hydrogen adsorption on (111) surface of transition metals with face centered cubic (fcc) lattice is reported and the results are compared with available experimental and theoretical data. In addition, dissociative adsorption of hydrogen on Pt(111), Pt(100) and Pt(110) is studied in the range of coverage from 0.25 to 1 monolay...