0000000000190255
AUTHOR
Ekaterina V. Rokhina
Theoretical and practical aspects of chemical functionalization of carbon nanofibers (CNFs): DFT calculations and adsorption study
The nitric acid-functionalized commercial carbon nanofibers (CNFs) were comprehensively studied by instrumental (XRD, BET, SEM, TGA) and theoretical (DFT calculations) methods. The detailed surface study revealed the variation in the characteristics of functionalized CNFs, such as a decreased (up to 34%) surface area and impacted structural, electronic and chemical properties. The effects of functional groups were studied by comparison with pristine nanofibers. The results showed that the C-C bond lengths of the modified CNFs varied significantly. Chemical functionalization altered the frontier orbitals of the pristine material, and therefore altered the nature of their interactions with ot…
Ultrasound-assisted MnO2 catalyzed homolysis of peracetic acid for phenol degradation: The assessment of process chemistry and kinetics
Abstract The combination of peracetic acid (PAA) and heterogeneous catalyst (MnO 2 ) was used for the degradation of phenol in an aqueous solution in the presence of ultrasound irradiation (US). As a relevant source of free radicals (e.g. OH), peracetic acid was comprehensively studied by means of electron spin resonance (ESR) spin trapping (ST) techniques with the subsequent identification of free radicals by simulation based fitting (SBF) technique. The radical reaction mechanism, where hydroxyl radical was a primary product of O O bond rupture of PAA, was established taking into account radical reactions, occurring during sonolysis. The potential barriers and the reaction heat were deter…
The influence of ultrasound on the RuI3-catalyzed oxidation of phenol: Catalyst study and experimental design
Abstract The influence of ultrasound at 24 kHz on the heterogeneous aqueous oxidation of phenol over RuI3 with hydrogen peroxide (H2O2) was studied isothermally at 298 K. Effect of ultrasound irradiation on catalytic properties and performance of RuI3 has been studied in details by means of scanning electron microscopy (SEM), X-ray powder diffraction (XRD), dispersion analyzer and a surface analyzer. Turn over frequency of the catalyst was also calculated. In this work, experimental design methodology was applied to optimize the degradation of phenol in aqueous solution, while minimizing an excessive consumption of chemical reagents. The independent variables considered were the catalyst lo…