Screening of Humic Substances Extracted from Leonardite for Free Radical Scavenging Activity Using DPPH Method.

Humic substances (HSs) have been researched for a long time and still manage to surprise humanity today. According to the latest research, in addition to their previously well-known effects, they also have antioxidant properties. However, this previous research does not examine the difference in the antioxidant effect of the fractions extracted/produced in different processes; they do not consider the light absorption of the HSs, which falsifies analysis based on the measurement of color change over time. In the present work, HS fractions were obtained from leonardite, the extraction processes can also be implemented on an industrial scale. The fractions were characterized by elementary analysis, UV-Vis and FT-IR spectroscopies, to prove that our self-extracted samples have similar characteristics to the International Humic Substances Society (IHSS) standard samples. The different methods of HS fractionation affected the elemental composition, and the spectral characteristics. The antioxidant effect was investigated using the DPPH method to screen the antioxidant efficiency of humic, fulvic, and himatomelanic acids. In addition, we compared our results with the IHSS standard samples to obtain a more comprehensive picture of the antioxidant effect of HSs extracted in different ways according to the DPPH method. Based on our results, the extraction method affects not only the physico-chemical properties but also the free radical scavenging activity of the fractions.

Magnetoresponsive Functionalized Nanocomposite Aggregation Kinetics and Chain Formation at the Targeted Site during Magnetic Targeting.

Drug therapy for vascular disease has been promoted to inhibit angiogenesis in atherosclerotic plaques and prevent restenosis following surgical intervention. This paper investigates the arterial depositions and distribution of PEG-functionalized magnetic nanocomposite clusters (PEG_MNCs) following local delivery in a stented artery model in a uniform magnetic field produced by a regionally positioned external permanent magnet; also, the PEG_MNCs aggregation or chain formation in and around the implanted stent. The central concept is to employ one external permanent magnet system, which produces enough magnetic field to magnetize and guide the magnetic nanoclusters in the stented artery region. At room temperature (25 °C), optical microscopy of the suspension model's aggregation process was carried out in the external magnetic field. According to the optical microscopy pictures, the PEG_MNC particles form long linear aggregates due to dipolar magnetic interactions when there is an external magnetic field. During magnetic particle targeting, 20 mL of the model suspensions are injected (at a constant flow rate of 39.6 mL/min for the period of 30 s) by the syringe pump in the mean flow (flow velocity is Um = 0.25 m/s, corresponding to the Reynolds number of Re = 232) into the stented artery model. The PEG_MNC clusters are attracted by the magnetic forces (generated by the permanent external magnet) and captured around the stent struts and the bottom artery wall before and inside the implanted stent. The colloidal interaction among the MNC clusters was investigated by calculating the electrostatic repulsion, van der Waals and magnetic dipole-dipole energies. The current work offers essential details about PEG_MNCs aggregation and chain structure development in the presence of an external magnetic field and the process underlying this structure formation.

An Implantable Magneto-Responsive Poly(aspartamide) Based Electrospun Scaffold for Hyperthermia Treatment.

When exposed to an alternating magnetic field, superparamagnetic nanoparticles can elicit the required hyperthermic effect while also being excellent magnetic resonance imaging (MRI) contrast agents. Their main drawback is that they diffuse out of the area of interest in one or two days, thus preventing a continuous application during the typical several-cycle multi-week treatment. To solve this issue, our aim was to synthesise an implantable, biodegradable membrane infused with magnetite that enabled long-term treatment while having adequate MRI contrast and hyperthermic capabilities. To immobilise the nanoparticles inside the scaffold, they were synthesised inside hydrogel fibres. First, polysuccinimide (PSI) fibres were produced by electrospinning and crosslinked, and then, magnetitc iron oxide nanoparticles (MIONs) were synthesised inside and in-between the fibres of the hydrogel membranes with the well-known co-precipitation method. The attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR) investigation proved the success of the chemical synthesis and the presence of iron oxide, and the superconducting quantum interference device (SQUID) study revealed their superparamagnetic property. The magnetic hyperthermia efficiency of the samples was significant. The given alternating current (AC) magnetic field could induce a temperature rise of 5 °C (from 37 °C to 42 °C) in less than 2 min even for five quick heat-cool cycles or for five consecutive days without considerable heat generation loss in the samples. Short-term (1 day and 7 day) biocompatibility, biodegradability and MRI contrast capability were investigated in vivo on Wistar rats. The results showed excellent MRI contrast and minimal acute inflammation.

Transport and Retention of Poly(Acrylic Acid-co-Maleic Acid) Coated Magnetite Nanoparticles in Porous Media: Effect of Input Concentration, Ionic Strength and Grain Size.

Understanding the physicochemical factors affecting nanoparticle transport in porous media is critical for their environmental application. Water-saturated column experiments were conducted to investigate the effects of input concentration (Co), ionic strength (IS), and sand grain size on the transport of poly(acrylic acid-co-maleic acid) coated magnetite nanoparticles (PAM@MNP). Mass recoveries in the column effluent ranged from 45.2 to 99.3%. The highest relative retention of PAM@MNP was observed for the lowest Co. Smaller Co also resulted in higher relative retention (39.8%) when IS increased to 10 mM. However, relative retention became much less sensitive to solution IS as Co increased. The high mobility is attributed to the PAM coating provoking steric stability of PAM@MNP against homoaggregation. PAM@MNP retention was about 10-fold higher for smaller grain sizes, i.e., 240 µm and 350 µm versus 607 µm. The simulated maximum retained concentration on the solid phase (Smax) and retention rate coefficient (k1) increased with decreasing Co and grain sizes, reflecting higher retention rates at these parameters. The study revealed under various IS for the first time the high mobility premise of polymer-coated magnetite nanoparticles at realistic (<10 mg L−1) environmental concentrations, thereby highlighting an untapped potential for novel environmental PAM@MNP application usage.

Ferrofluids and bio-ferrofluids: looking back and stepping forward.

Ferrofluids investigated along for about five decades are ultrastable colloidal suspensions of magnetic nanoparticles, which manifest simultaneously fluid and magnetic properties. Their magnetically controllable and tunable feature proved to be from the beginning an extremely fertile ground for a wide range of engineering applications. More recently, biocompatible ferrofluids attracted huge interest and produced a considerable increase of the applicative potential in nanomedicine, biotechnology and environmental protection. This paper offers a brief overview of the most relevant early results and a comprehensive description of recent achievements in ferrofluid synthesis, advanced characterization, as well as the governing equations of ferrohydrodynamics, the most important interfacial phenomena and the flow properties. Finally, it provides an overview of recent advances in tunable and adaptive multifunctional materials derived from ferrofluids and a detailed presentation of the recent progress of applications in the field of sensors and actuators, ferrofluid-driven assembly and manipulation, droplet technology, including droplet generation and control, mechanical actuation, liquid computing and robotics.

Colloidal Stability of Silica-Modified Magnetite Nanoparticles: Comparison of Various Dispersion Techniques.

The production of stable and homogeneous batches during nanoparticle fabrication is challenging. Surface charging, as a stability determinant, was estimated for 3-aminopropyltriethoxysilane (APTES) coated pre-formed magnetite nanoparticles (MNPs). An important consideration for preparing stable and homogenous MNPs colloidal systems is the dispersion stage of pre-formed samples, which makes it feasible to increase the MNP reactive binding sites, to enhance functionality. The results gave evidence that the samples that had undergone stirring had a higher loading capacity towards polyanions, in terms of filler content, compared to the sonicated ones. These later results were likely due to the harsh effects of sonication (extremely high temperature and pressure in the cavities formed at the interfaces), which induced the destruction of the MNPs.

Fabrication, Microstructure and Colloidal Stability of Humic Acids Loaded Fe3O4/APTES Nanosorbents for Environmental Applications.

Nowadays, numerous researches are being performed to formulate nontoxic multifunctional magnetic materials possessing both high colloidal stability and magnetization, but there is a demand in the prediction of chemical and colloidal stability in water solutions. Herein, a series of silica-coated magnetite nanoparticles (MNPs) has been synthesized via the sol-gel method with and without establishing an inert atmosphere, and then it was tested in terms of humic acids (HA) loading applied as a multifunctional coating agent. The influence of ambient conditions on the microstructure, colloidal stability and HA loading of different silica-coated MNPs has been established. The XRD patterns show that the content of stoichiometric Fe3O4 decreases from 78.8% to 42.4% at inert and ambient atmosphere synthesis, respectively. The most striking observation was the shift of the MNPs isoelectric point from pH ~7 to 3, with an increasing HA reaching up to the reversal of the zeta potential sign as it was covered completely by HA molecules. The zeta potential data of MNPs can be used to predict the loading capacity for HA polyanions. The data help to understand the way for materials' development with the complexation ability of humic acids and with the insolubility of silica gel to pave the way to develop a novel, efficient and magnetically separable adsorbent for contaminant removal.

Whither Magnetic Hyperthermia? A Tentative Roadmap.

The scientific community has made great efforts in advancing magnetic hyperthermia for the last two decades after going through a sizeable research lapse from its establishment. All the progress made in various topics ranging from nanoparticle synthesis to biocompatibilization and in vivo testing have been seeking to push the forefront towards some new clinical trials. As many, they did not go at the expected pace. Today, fruitful international cooperation and the wisdom gain after a careful analysis of the lessons learned from seminal clinical trials allow us to have a future with better guarantees for a more definitive takeoff of this genuine nanotherapy against cancer. Deliberately giving prominence to a number of critical aspects, this opinion review offers a blend of state-of-the-art hints and glimpses into the future of the therapy, considering the expected evolution of science and technology behind magnetic hyperthermia.

Tunable Magnetic Hyperthermia Properties of Pristine and Mildly Reduced Graphene Oxide/Magnetite Nanocomposite Dispersions.

We present a study on the magnetic hyperthermia properties of graphene oxide/magnetite (GO/MNP) nanocomposites to investigate their heat production behavior upon the modification of the oxidation degree of the carbonaceous host. Avoiding the harsh chemical conditions of the regular in situ co-precipitation-based routes, the oppositely charged MNPs and GO nanosheets were combined by the heterocoagulation process at pH ~ 5.5, which is a mild way to synthesize composite nanostructures at room temperature. Nanocomposites prepared at 1/5 and 1/10 GO/MNP mass ratios were reduced by NaBH4 and L-ascorbic acid (LAA) under acidic (pH ~ 3.5) and alkaline conditions (pH ~ 9.3). We demonstrate that the pH has a crucial effect on the LAA-assisted conversion of graphene oxide to reduced GO (rGO): alkaline reduction at higher GO loadings leads to doubled heat production of the composite. Spectrophotometry proved that neither the moderately acidic nor alkaline conditions promote the iron dissolution of the magnetic core. Although the treatment with NaBH4 also increased the hyperthermic efficiency of aqueous GO/MNP nanocomposite suspensions, it caused a drastic decline in their colloidal stability. However, considering the enhanced heat production and the slightly improved stability of the rGO/MNP samples, the reduction with LAA under alkaline condition is a more feasible way to improve the hyperthermic efficiency of magnetically modified graphene oxides.

From Single-Core Nanoparticles in Ferrofluids to Multi-Core Magnetic Nanocomposites: Assembly Strategies, Structure, and Magnetic Behavior.

Iron oxide nanoparticles are the basic components of the most promising magnetoresponsive nanoparticle systems for medical (diagnosis and therapy) and bio-related applications. Multi-core iron oxide nanoparticles with a high magnetic moment and well-defined size, shape, and functional coating are designed to fulfill the specific requirements of various biomedical applications, such as contrast agents, heating mediators, drug targeting, or magnetic bioseparation. This review article summarizes recent results in manufacturing multi-core magnetic nanoparticle (MNP) systems emphasizing the synthesis procedures, starting from ferrofluids (with single-core MNPs) as primary materials in various assembly methods to obtain multi-core magnetic particles. The synthesis and functionalization will be followed by the results of advanced physicochemical, structural, and magnetic characterization of multi-core particles, as well as single- and multi-core particle size distribution, morphology, internal structure, agglomerate formation processes, and constant and variable field magnetic properties. The review provides a comprehensive insight into the controlled synthesis and advanced structural and magnetic characterization of multi-core magnetic composites envisaged for nanomedicine and biotechnology.

Effects of Modified Magnetite Nanoparticles on Bacterial Cells and Enzyme Reactions.

Current paper presents biological effects of magnetite nanoparticles (MNPs). "Relations of MNP' characteristics (zeta-potential and hydrodynamic diameters) with effects on bacteria and their enzymatic reactions were the main focus.". Photobacterium phosphoreum and bacterial enzymatic reactions were chosen as bioassays. Three types of MNPs were under study: bare Fe3O4, Fe3O4 modified with 3-aminopropyltriethoxysilane (Fe3O4/APTES), and humic acids (Fe3O4/HA). Effects of the MNPs were studied at a low concentration range (< 2 mg/L) and attributed to availability and oxidative activity of Fe3+, high negative surface charge, and low hydrodynamic diameter of Fe3O4/HA, as well as higher Fe3+ content in suspensions of Fe3O4/HA. Low-concentration suspensions of bare Fe3O4 provided inhibitory effects in both bacterial and enzymatic bioassays, whereas the MNPs with modified surface (Fe3O4/APTES and Fe3O4/HA) did not affect the enzymatic activity. Under oxidative stress (i.e., in the solutions of model oxidizer, 1,4-benzoquinone), MNPs did not reveal antioxidant activity, moreover, Fe3O4/HA demonstrated additional inhibitory activity. The study contributes to the deeper understanding of a role of humic substances and silica in biogeochemical cycling of iron. Bioluminescence assays, cellular and enzymatic, can serve as convenient tools to evaluate bioavailability of Fe3+ in natural dispersions of iron-containing nanoparticles, e.g., magnetite, ferrihydrite, etc.

Chondroitin-Sulfate-A-Coated Magnetite Nanoparticles: Synthesis, Characterization and Testing to Predict Their Colloidal Behavior in Biological Milieu.

Biopolymer coated magnetite nanoparticles (MNPs) are suitable to fabricate biocompatible magnetic fluid (MF). Their comprehensive characterization, however, is a necessary step to assess whether bioapplications are feasible before expensive in vitro and in vivo tests. The MNPs were prepared by co-precipitation, and after careful purification, they were coated by chondroitin-sulfate-A (CSA). CSA exhibits high affinity adsorption to MNPs (H-type isotherm). We could only make stable MF of CSA coated MNPs (CSA@MNPs) under accurate conditions. The CSA@MNP was characterized by TEM (size ~10 nm) and VSM (saturation magnetization ~57 emu/g). Inner-sphere metal-carboxylate complex formation between CSA and MNP was proved by FTIR-ATR and XPS. Electrophoresis and DLS measurements show that the CSA@MNPs at CSA-loading > 0.2 mmol/g were stable at pH > 4. The salt tolerance of the product improved up to ~0.5 M NaCl at pH~6.3. Under favorable redox conditions, no iron leaching from the magnetic core was detected by ICP measurements. Thus, the characterization predicts both chemical and colloidal stability of CSA@MNPs in biological milieu regarding its pH and salt concentration. MTT assays showed no significant impact of CSA@MNP on the proliferation of A431 cells. According to these facts, the CSA@MNPs have a great potential in biocompatible MF preparation for medical applications.

PEGylation of Superparamagnetic Iron Oxide Nanoparticles with Self-Organizing Polyacrylate-PEG Brushes for Contrast Enhancement in MRI Diagnosis.

For biomedical applications, superparamagnetic nanoparticles (MNPs) have to be coated with a stealth layer that provides colloidal stability in biological media, long enough persistence and circulation times for reaching the expected medical aims, and anchor sites for further attachment of bioactive agents. One of such stealth molecules designed and synthesized by us, poly(polyethylene glycol methacrylate-co-acrylic acid) referred to as P(PEGMA-AA), was demonstrated to make MNPs reasonably resistant to cell internalization, and be an excellent candidate for magnetic hyperthermia treatments in addition to possessing the necessary colloidal stability under physiological conditions (Illés et al. J. Magn. Magn. Mater. 2018, 451, 710⁻720). In the present work, we elaborated on the molecular background of the formation of the P(PEGMA-AA)-coated MNPs, and of their remarkable colloidal stability and salt tolerance by using potentiometric acid⁻base titration, adsorption isotherm determination, infrared spectroscopy (FT-IR ATR), dynamic light scattering, and electrokinetic potential determination methods. The P(PEGMA-AA)@MNPs have excellent blood compatibility as demonstrated in blood sedimentation, smears, and white blood cell viability experiments. In addition, blood serum proteins formed a protein corona, protecting the particles against aggregation (found in dynamic light scattering and electrokinetic potential measurements). Our novel particles also proved to be promising candidates for MRI diagnosis, exhibiting one of the highest values of r2 relaxivity (451 mM-1s-1) found in literature.

High concentration aqueous magnetic fluids: structure, colloidal stability, magnetic and flow properties.

This paper is an in-depth analysis devoted to two basic types of water based magnetic fluids (MFs), containing magnetite nanoparticles with electrostatic and with electro-steric stabilization, both obtained by chemical coprecipitation synthesis under atmospheric conditions. The two sets of magnetic fluid samples, one with citric acid (MF/CA) and the other with oleic acid (MF/OA) coated magnetic nanoparticles, respectively, achieved saturation magnetization values of 78.20 kA m-1 for the electrostatically and 48.73 kA m-1 for the electro-sterically stabilized aqueous ferrofluids which are among the highest reported to date. A comprehensive comparative analysis combining electron microscopy, X-ray photoelectron spectroscopy, attenuated total reflectance Fourier transform infrared spectroscopy, vibrating sample magnetometry, small-angle X-ray and neutron scattering, dynamic light scattering and magneto-rheometry revealed similarities and essential differences on the microscopic and macroscopic level between the two kinds of water-based ferrofluids. While the saturation magnetization values are quite different, the hydrodynamic volume fractions of the highest concentration MF/CA and MF/OA samples are practically the same, due to the significantly different thicknesses of the particles' coating layers. The results of volume fraction dependent structure analyses over a large concentration range by small-angle X-ray and neutron scattering, correlated with magneto-rheological investigations for the electrostatically stabilized MFs, demonstrate formation of short chains of magnetic nanoparticles which are relatively stable against coagulation with increasing concentration, while for MFs with electro-steric stabilization, magnetic field and shear rate dependent loosely bound structures are observed. These particle structures in MF/OA samples manifest themselves already at low volume fraction values, which can be attributed mainly to magnetic interactions of larger size particles, besides non-magnetic interactions mediated by excess surfactant.

Neurotoxic effects of subchronic intratracheal Mn nanoparticle exposure alone and in combination with other welding fume metals in rats.

Manganese (Mn) is a toxic heavy metal exposing workers in various occupational settings and causing, among others, nervous system damage. Metal fumes of welding, a typical source of Mn exposure, contain a complex mixture of metal oxides partly in nanoparticle form. As toxic effects of complex substances cannot be sufficiently understood by examining its components separately, general toxicity and functional neurotoxicity of a main pathogenic welding fume metal, Mn, was examined alone and combined with iron (Fe) and chromium (Cr), also frequently found in fumes. Oxide nanoparticles of Mn, Mn + Fe, Mn + Cr and the triple combination were applied, in aqueous suspension, to the trachea of young adult Wistar rats for 4 weeks. The decrease of body weight gain during treatment, caused by Mn, was counteracted by Fe, but not Cr. At the end of treatment, spontaneous and evoked cortical electrical activity was recorded. Mn caused a shift to higher frequencies, and lengthened evoked potential latency, which were also strongly diminished by co-application of Fe only. The interaction of the metals seen in body weight gain and cortical activity were not related to the measured blood and brain metal levels. Fe might have initiated protective, e.g. antioxidant, mechanisms with a more general effect.

Polyelectrolyte coating on superparamagnetic iron oxide nanoparticles as interface between magnetic core and biorelevant media.

Nanoparticles do not exist in thermodynamical equilibrium because of high surface free energy, thus they have only kinetic stability. Spontaneous changes can be delayed by designed surface coating. In biomedical applications, superparamagnetic iron oxide nanoparticles (SPIONs) require an optimized coating in order to fulfil the expectation of medicine regulatory agencies and ultimately that of biocompatibility. In this work, we show the high surface reactivity of naked SPIONs due to ≡Fe-OH sites, which can react with H+/OH- to form pH- and ionic strength-dependent charges. We explain the post-coating of naked SPIONs with organic polyacids via multi-site complex bonds formed spontaneously. The excess polyacids can be removed from the medium. The free COOH groups in coating are prone to react with active biomolecules like proteins. Charging and pH- and salt-dependent behaviour of carboxylated SPIONs were characterized quantitatively. The interrelation between the coating quality and colloidal stability measured under biorelevant conditions is discussed. Our coagulation kinetics results allow us to predict colloidal stability both on storage and in use; however, a simpler method would be required to test SPION preparations. Haemocompatibility tests (smears) support our qualification for good and bad SPION manufacturing; the latter 'promises' fatal outcome in vivo.

Tissue Plasminogen Activator Binding to Superparamagnetic Iron Oxide Nanoparticle-Covalent Versus Adsorptive Approach.

Functionalized superparamagnetic iron oxide nanoparticles are frequently used to develop vehicles for drug delivery, hyperthermia, and photodynamic therapy and as tools used for magnetic separation and purification of proteins or for biomolecular imaging. Depending on the application, there are various possible covalent and non-covalent approaches for the functionalization of particles, each of them shows different advantages and disadvantages for drug release and activity at the desired location.Particularly important for the production of adsorptive and covalent bound drugs to nanoparticles is the pureness of the involved formulation. Especially the covalent binding strategy demands defined chemistry of the drug, which is stabilized by excess free amino acids which could reduce reaction efficiency. In this study, we therefore used tangential flow filtration (TFF) method to purify the drugs before the reaction and used the frequently applied and clinically available recombinant tissue plasminogen activator (tPA; Actilyse(®)) as a proof of concept. We then coupled the tPA preparation to polyacrylic acid-co-maleic acid (PAM)-coated superparamagnetic iron oxide nanoparticles (SPIONs) using an amino-reactive activated ester reaction and compared these particles to PAM-coated SPIONs with electrostatically adsorbed tPA.Using dynamic light scattering (DLS) and pH-dependent electrokinetic mobility measurements, we showed that surface properties of the SPIONs were significantly greater affected after activation of the particles compared to the adsorption controls. Different in vitro assays were used to investigate the activity of tPA after coupling to the particles and purification of the ferrofluid. Covalent linkage significantly improves the reactivity and long-term stability of the conjugated SPION-tPA system compared to simple adsorption. In conclusion, we have shown an effective way to produce SPIONs with covalent and non-covalent ultra-filtrated drugs. We showed that using activated ester reaction, immobilization of the protein was significantly better than in adsorptive approaches. Investigation of those functionalized SPIONs revealed diverging attributes, which should be taken into account when developing nanoparticles for different applications.

Magnetic iron oxide nanoparticles: Recent trends in design and synthesis of magnetoresponsive nanosystems.

Recent developments in nanotechnology and application of magnetic nanoparticles, in particular in magnetic iron oxide nanosystems, offer exciting possibilities for nanomedicine. Facile and precise synthesis procedures, high magnetic response, tunable morphologies and multiple bio-functionalities of single- and multi-core magnetic particles designed for nanomedicine applications are thoroughly appraised. This review focuses on the structural and magnetic characterization of the cores, the synthesis of single- and multicore iron oxide NPs, especially the design of the latter, as well as their protection, stabilization and functionalization by desired coating in order to protect against the corrosion of core, to prevent non-specific protein adsorption and particle aggregation in biological media, and to provide binding sites for targeting and therapeutic agents.

Structure-Independent Proton Transport in Cerium(III) Phosphate Nanowires.

Understanding of water-related electrical conduction is of utmost importance in applications that utilize solid-state proton conductors. However, in spite of the vast amount of theoretical and experimental work published in the literature, thus far its mechanism remained unsolved. In this study, the structure-related ambient temperature electrical conduction of one-dimensional hydrophilic nanostructures was investigated. Cerium phosphate nanowires with monoclinic and hexagonal crystal structures were synthesized via the hydrothermal and ambient temperature precipitation routes, and their structural and surface properties were examined by using high-resolution transmission electron microscopy, X-ray diffractometry, nitrogen and water sorption, temperature-programmed ammonia desorption, and potentiometric titration techniques. The relative humidity (RH)-dependent charge-transport processes of hexagonal and monoclinic nanowires were investigated by means of impedance spectroscopy and transient ionic current measurement techniques to gain insight into their atomistic level mechanism. Although considerable differences in RH-dependent conductivity were first found, the distinct characteristics collapsed into a master curve when specific surface area and acidity were taken into account, implying structure-independent proton conduction mechanism in both types of nanowires.

Catalytic performance of carbon nanotubes in H2O2 decomposition: experimental and quantum chemical study.

The catalytic performance of multi-walled carbon nanotubes (MWCNTs) with different surface chemistry was studied in the decomposition reaction of H2O2 at various values of pH and temperature. A comparative analysis of experimental and quantum chemical calculation results is given. It has been shown that both the lowest calculated activation energy (∼18.9 kJ/mol) and the highest rate constant correspond to the N-containing CNT. The calculated chemisorption energy values correlate with the operation stability of MWCNTs. Based on the proposed quantum chemical model it was found that the catalytic activity of carbon materials in electron transfer reactions is controlled by their electron donor capability.