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Tytuł:
Antibacterial, DNA photocleavage and molecular docking studies of newly prepared Schiff-based macrocyclic complexes
Autorzy:
Mishra, Purti
Sethi, Pooja
Kumar Ramasamy, Selva
Saini, Adesh K.
Singh Tuli, Hardeep
Mittal, Divya
Trehan, Aarti
Powiązania:
https://bibliotekanauki.pl/articles/40422849.pdf
Data publikacji:
2024-03-30
Wydawca:
Uniwersytet Rzeszowski. Wydawnictwo Uniwersytetu Rzeszowskiego
Tematy:
anti-bacterial
DFT
DNA photocleavage
molecular docking
template method
Opis:
Introduction and aim. At present, several microbial diseases are prominent and of concern worldwide. The intent of this study was to examine the antibacterial potential of newly synthesized tetradentate macrocyclic complexes against different bacterial strains. The macrocyclic scaffold has gained attention as a biologically active class of supramolecular chemistry due to its unique properties and ability to target various microorganisms. Thus, the goal of the present study was to develop a series of biologically active transition metal-based macrocycles. Material and methods. All macrocyclic compounds were synthesized by a template method and validated by molar conductivity, elemental studies, and spectral and magnetic studies. Antibacterial activities of all metal complexes were evaluated against Escherichia coli (MTCC 739) and Staphylococcus aureus (MTCC 731) bacterial strains by taking ampicillin as a standard reference drug. DNA photocleavage potential was explored using agarose gel electrophoresis. Results. Results revealed the formation of novel macrocyclic complexes via tetra nitrogen bond trapping of metals. Copper complexes have strong potential against S. aureus bacteria as copper and nickel both show good DNA photocleavage potential. Conclusion. The findings endorse the biomedical relevance of these macrocyclic scaffolds, suggesting avenues for further exploration in targeted drug delivery and potential clinical applications. The proposed octahedral geometry for the complexes enhances our understanding of their structural aspects. This research contributes substantively to the field, laying the foundation for future investigations in advanced antimicrobial design and application.
Źródło:
European Journal of Clinical and Experimental Medicine; 2024, 22, 1; 154-163
2544-2406
2544-1361
Pojawia się w:
European Journal of Clinical and Experimental Medicine
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Charakterystyka procesu aktywacji cząsteczki tlenu molekularnego na solwatowanych wybranych metalach przejściowych (3d) — obliczenia DFT
Characteristics of the oxygen molecule activation process on 3d selected transition metals — DFT calculations
Autorzy:
Anioł, Aleksandra
Niemiec, Piotr
Powiązania:
https://bibliotekanauki.pl/articles/29521103.pdf
Data publikacji:
2023
Wydawca:
Akademia Tarnowska
Tematy:
aktywacja tlenu molekularnego
DFT
solwatowane kompleksy metali przejściowych
activation of molecular oxygen
solvated metal complexes transitional
Opis:
Przedmiotem pracy jest charakterystyka procesu aktywacji cząsteczki tlenu molekularnego na solwatowanych wybranych metalach przejściowych (3d). W niniejszej pracy, korzystając metody DFT (ang. density functional theory), wykonano obliczenia kwantowo-mechaniczne, których celem było scharakteryzowanie struktury elektronowej sześciokoordynacyjnych kompleksów wodnych i acetonitrylowych o wzorach ogólnych [TM(H₂O)₆]n+ i [TM(CH₃CN)₆]n+, gdzie: n = 2, 3 oraz kompleksów z zaadsorbowaną na centrum metalicznym cząsteczką tlenu molekularnego: ([TM(H₂O)₅–O₂]n+ i [TM(CH₃CN)₅–O₂]n+), gdzie n = 2, 3. Do obliczeń wybrano jony metali przejściowych TM (ang. transition metal) z okresu czwartego: Co2+, Fe2+, Mn2+, Ni2+, Zn2+, Cu2+ oraz Cr3+. Na podstawie przeprowadzonych obliczeń stwierdzono, że każdy z analizowanych w pracy parametrów jest funkcją wprowadzonego metalu przejściowego. Co więcej efekt użytego metalu przejściowego na analizowane parametry (np. energetyka orbitali granicznych, rozmiar przerwy energetycznej, ładunki, itd.) przewyższa efekt użytego rozpuszczalnika (H₂O/CH₃CN).
The subject of this research is the characterization of the activation process of the oxygen molecule on solvated selected transition metals (3d). In this study , using the Density Functional Theory, quantum-mechanical calculations were made, the purpose of which was to characterize the electronic structure of water and acetonitrile six-coordinated complexes with general formulas [TM(H₂O)₆]n+ and [TM(CH₃CN)₆]n+, where: n = 2, 3, and complexes with adsorbed at the metal center with an oxygen molecule ([TM(H₂O)₅–O₂]n+ i [TM(CH₃CN)₅–O₂]n+), where: n = 2, 3. The calculations were made using transition metal ions from the fourth period of periodic table: TM = Co2+, Fe2+, Mn2+, Ni2+, Zn2+, Cu2+ and Cr3+. Based on the calculations performed, it was found that each of the parameters analyzed in this work is a function of the introduced transition metal. Moreover, the effect of the transition metal used on the analyzed parameters (e.g. energetics of boundary orbitals, size of the energy gap, charges, etc.) exceeds the effect of the solvent used (H₂O/CH₃CN).
Źródło:
Science, Technology and Innovation; 2023, 17, 1-2; 30-40
2544-9125
Pojawia się w:
Science, Technology and Innovation
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT study of coadsorption of fatty acid and kerosene on fluorapatite (001) surface
Autorzy:
Du, Weifan
Li, Xianbo
Zhang, Qin
Powiązania:
https://bibliotekanauki.pl/articles/2200343.pdf
Data publikacji:
2023
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
fluorapatite surface
fatty acid
kerosene
coadsorption
DFT
Opis:
The adsorption of fatty acid, kerosene and fatty acid-kerosene on fluorapatite (001) surface were investigated by density functional theory (DFT) calculations. The results showed that the single fatty acid could form stable chemisorption on fluorapatite (001) surface by the O of fatty acids bonding with Ca1 site. The single kerosene could not be stably adsorbed on fluorapatite (001) surface because the H of kerosene did not form hydrogen bond with the O of PO43- on (001) surface (Osurf). For the coadsorption conformation, the chemisorption of fatty acid-kerosene on fluorapatite (001) surface was contributed by the interaction between O of fatty acids and Ca1, the H of kerosene did not bond with the Osurf, but the carbon chain length of kerosene has a large influence on the coadsorption. Compared with the coadsorption of fatty acid-decane, the adsorption of butyric acid-tetradecane and octanoic acid-tetradecane on fluorapatite (001) surface have greater adsorption energies and overlapping region of DOS between O 2p and Ca 4d, indicating that there is a synergistic effect between fatty acid and tetradecane. Meanwhile, the collaborative effects exist between the molecules of fatty acids. The interpenetrating adsorption of fatty acid and kerosene on the fluorapatite surface could improve the adsorption strength and density. The flotation test further confirmed that the single kerosene could not collect fluorapatite, but it could be collected by the single fatty acid. Besides, the synergistic effect between fatty acid and kerosene could increase the flotation recovery of fluorapatite.
Źródło:
Physicochemical Problems of Mineral Processing; 2023, 59, 1; art. no. 161890
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
New insights into pyrite-hydrogen peroxide interactions during froth flotation: experimental and DFT study
Autorzy:
Cao, Qinbo
Yan, Wenchao
Wen, Shuming
Liu, Dianwen
Li, Yanjun
Powiązania:
https://bibliotekanauki.pl/articles/2200334.pdf
Data publikacji:
2023
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
hydrogen peroxide
oxidization
pyrite flotation
adsorption models
DFT
Opis:
Hydrogen peroxide (H2O2) is an efficient depressant for pyrite (FeS2) flotation. However, the depressing mechanism of H2O2 is not fully understood. In this paper, the depressing capacity of H2O2 for pyrite was examined by flotation tests. Results revealed that pyrite flotation could be inhibited by H2O2 at pH 6.4. The pyrite powder in H2O2 solution enhanced the release of O2 from H2O2. However, the O2 concentration in the solution was less than that of H2O2; thus, H2O2 is the major oxidant in the solution. Moreover, density functional theory calculations were performed to study the interactions between H2O2 and hydrated pyrite (100) surface. The H2O2 molecule tended to react with the pyrite surface to generate one S=O bond and an H2O molecule. The possible binding models of O2 molecules on the pyrite (100) surface were also studied for comparison. The O2 dissociation on the pyrite surface was more favorable than the adsorption of O2 as a whole. In addition, the orbital interaction in the S=O bond raised from the reaction of H2O2/O2 with the pyrite surface was also investigated by the density states analysis. These results provide some insights into the oxidizing effect of H2O2 in pyrite flotation.
Źródło:
Physicochemical Problems of Mineral Processing; 2023, 59, 1; art. no. 157409
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical investigations into the Spectrophotometrically Analyzed Niobium (V)-6-Chloro-3-hydroxy-7-methyl-2-(2’-thienyl)-4H-chromen-4-one Complex
Autorzy:
Dhonchak, Chetna
Agnihotri, Nivedita
Azam, Mohammad
Javed, Saleem
Muthu, Sambantham
Al-Resayes, Saud I.
Min, Kim
Powiązania:
https://bibliotekanauki.pl/articles/27315655.pdf
Data publikacji:
2023
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
Niobium
6-Chloro-3-hydroxy-7-methyl-2-(2’-thienyl)-4H-chromen-4-one
spectrophotometry
DFT
density functional theory
MEP
molecular electrostatic potential
Opis:
Pentavalent niobium cation forms a stable yellow-colored binary complex with 6-chloro-3-hydroxy-7-methyl-2-(2’- thienyl)-4H-chromen-4-one (CHMTC) in the ratio of 1:2. The complex is quantitatively extractable into carbon tetrachloride from HClO4 solution maintained at pH 1.26–1.75 and strictly adheres to Beer’s law as verified by the Ringbom plot with an optimized range of determination as 0.385–1.211 ppm of Nb(V). The ligand-metal complex system shows good precision, accuracy, sensitivity, and selectivity and handles satisfactorily the analysis of several samples of varying complexity. The results are highly reproducible as confirmed by statistical data. The stability of the complex is theoretically confirmed with the help of HOMO-LUMO values and the energy gap [for CHMTC, ΔEgap = 3.62 V and for Nb(V)-CHMTC Complex, ΔEgap = 2.97 eV]. The reactivity descriptors were calculated for detailed computational study to probe into the chemical behavior of the studied ligand and its complex. Further, mapped electrostatic potential diagrams help in justifying the donor sites of CHMTC ligand which is in accordance with the analytical findings.
Źródło:
Polish Journal of Chemical Technology; 2023, 25, 3; 63--70
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Thermodynamic Phase Diagram and Phonon stability, Electronic and Optical Properties of FeVSb: A DFT study
Autorzy:
Bagheri, A.
Boochani, A.
Masharian, S. R.
Jafarpour, F. H.
Powiązania:
https://bibliotekanauki.pl/articles/2203753.pdf
Data publikacji:
2023
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
DFT
thermodynamic phase diagram
phonon
electronic properties
optical properties
Opis:
Mechanical, electronic, thermodynamic phase diagram and optical properties of the FeVSb half-Heusler have been studied based on the density functional theory (DFT) framework. Studies have shown that this structure in the MgAgAs-type phase has static and dynamic mechanical stability with high thermodynamic phase consistency. Electronic calculations showed that this compound is a p-type semiconductor with an indirect energy gap of 0.39 eV. This compound’s optical response occurs in the infrared, visible regions, and at higher energies its dielectric sign is negative. The Plasmon oscillations have occurred in 20 eV, and its refraction index shifts to zero in 18 eV.
Źródło:
Archives of Metallurgy and Materials; 2023, 68, 1; 331--338
1733-3490
Pojawia się w:
Archives of Metallurgy and Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Tris(8-hydroxyquinoline)aluminium in a polymer matrix as an active layer for green OLED applications
Autorzy:
Sypniewska, Małgorzata
Pokladko-Kowar, Monika
Kaczmarek-Kedziera, Anna
Brumboiu, Iulia E.
Figà, Viviana
Apostoluk, Aleksandra
Song, Peng
Liu, Junyan
Szczesny, Robert
Gondek, Ewa
Derkowska-Zielinska, Beata
Powiązania:
https://bibliotekanauki.pl/articles/2204187.pdf
Data publikacji:
2023
Wydawca:
Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:
Tris(8-hydroxyquinoline)aluminium
OLED
photo-and electro-luminescence
spectroscopic ellipsometry
DFT calculation
Opis:
Tris(8-hydroxyquinoline)aluminium with poly(N-vinylcarbazole) (Alq₃:PVK) or polystyrene sulfonate (Alq₃:PSS) were deposited by spin-coating on glass and silicon substrates. SEM measurements show that relatively smooth thin films were obtained. Fourier transform infrared measurements were performed to confirm the composition of the samples. The optical properties of thin films containing Alq₃:PVK and Alq₃:PSS were characterised using absorption spectroscopy and spectroscopic ellipsometry. It was found that the absorption spectrum of Alq₃:PVK is characterised by four bands, while for Alq₃:PSS only three bands are visible. The photoluminescence of the studied thin layers shows a peak with a maximum at about 500 nm. Additionally, cyclic voltammetry of Alq₃ is also presented. Theoretical density functional theory calculations provide the insight into the interaction and nature of Alq₃:PVK and Alq₃:PSS excited states. Finally, the organic light-emitting diode (OLED) structure based on Alq₃:PVK was fabricated and showed strong electroluminescence with a green emission at 520 nm. The results of the device show that the ITO/PEDOT:PSS/Alq₃:PVK/Ca/Al system can be useful for the production of low-cost OLEDs with Alq₃:PVK as an active layer for future lighting applications.
Źródło:
Opto-Electronics Review; 2023, 31, 2; art. no. e146105
1230-3402
Pojawia się w:
Opto-Electronics Review
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
An approach for electrical harmonic analysis based on interpolation DFT
Autorzy:
Jiao, Lina
Du, Yang
Powiązania:
https://bibliotekanauki.pl/articles/2086690.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
electrical harmonic analysis
DFT
interpolation
Opis:
The discrete Fourier transform (DFT) is the main method of electrical harmonic analysis since it’s easily realized in an embedded system. But there were some difficulties in performing synchronized sampling. The spectral leakage caused by asynchronous sampling affects the accuracy of harmonics analysis. Using window functions and interpolation algorithms can improve the accuracy of harmonics analysis. An approach for electrical harmonic analysis based on the interpolation DFT was proposed. A window function reduces DFT leakage and the interpolation algorithm modifies the calculation results of frequency, amplitude and the initial phase angle. The simulation results indicate that, by using the interpolation DFT electrical harmonic analysis method based on the Hanning window or the Blackman window, the error of calculating amplitudes and frequencies is not greater than 0.5%.
Źródło:
Archives of Electrical Engineering; 2022, 71, 2; 445--454
1427-4221
2300-2506
Pojawia się w:
Archives of Electrical Engineering
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
An approach to power system harmonic analysis based on triple-line interpolation discrete Fourier transform
Autorzy:
Liu, Ling
Zhang, Jinsong
Powiązania:
https://bibliotekanauki.pl/articles/2135741.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
electrical harmonic estimation
interpolation DFT
triple-line interpolation
Opis:
The discrete Fourier transform (DFT) is a principal method for power system harmonic analysis. The fundamental frequency of the power system increases or decreases following load changes during normal operation. It is difficult to achieve synchronous sampling and integer period truncation in power harmonic analysis. The resulting spectrum leakage affects the accuracy of the measurement results. For this reason, a windowed interpolation DFT method for power system harmonic analysis to reduce errors was presented in this paper. First, the frequency domain expression of the windowed signal Fourier transform is analyzed. Then, the magnitude of the three discrete spectrum lines near the harmonic frequency point is used to determine the accurate position of the harmonic spectrum. Then, the calculation of the amplitude, frequency, and phase of harmonics is presented. The tripleline interpolation DFT can improve the accuracy of electrical harmonic analysis. Based on the algorithm, the practical rectification formulas were obtained by using the polynomial approximation method. The simulation results show that the fast attenuation of window function sidelobe is the key to reduce the error. The triple-line interpolation DFT based on Hanning, Blackman, Nuttall 3-Term windows has higher calculation accuracy, which can meet the requirements of electrical harmonic analysis.
Źródło:
Archives of Electrical Engineering; 2022, 71, 3; 549--558
1427-4221
2300-2506
Pojawia się w:
Archives of Electrical Engineering
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic structure, stability, and strength of Cu–NiAl alloys : experiment and DFT investigation
Autorzy:
Zarhri, Zakaryaa
Powiązania:
https://bibliotekanauki.pl/articles/2074202.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:
mechanical properties
electronic structure
DFT study
Cu-doped nickel aluminide
formation energy
Opis:
In this study, the copper doping effect on the NiAl structural stability, strength, and electronic structure was investigated. The samples were prepared using induction melting at 2073 K. This material presents good mechanical and physical properties such as high-temperature strength, fatigue or impact, and corrosion resistance which meet technical requirements of many applications. The microstructure of the Cu-doped nickel aluminide was studied using a metallurgical microscope and its lattice parameter was also studied and characterized using an X-ray diffractometer for different concentrations of Cu. The lattice constant of the existing phases was calculated, and it was found that the lattice distortion and gamma prime phase energy have high values allowing the increase of the entropy term of the alloy and subsequently increasing its hardness. From the ab-initio calculation, it was determined that the Cu atoms have the Al sites as a preferred site and prefer to bond with Ni atoms which leads to the improvement of the material hardness. Ab-initio density functional theory was applied to study the formation energy that revealed increasing with Cu amount.
Źródło:
Opto-Electronics Review; 2022, 30, 2; art. no. e141707
1230-3402
Pojawia się w:
Opto-Electronics Review
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Enhancement of Thermoelectric Efficiency and Optical Properties of Hydrogen Absorption in SiC:Mn Nanotube
Autorzy:
Shahraki, Amir Toofani
Gol, Heydar Ali Shafiei
Kimiagar, Salimeh
Dehnavi, Naser Zare
Powiązania:
https://bibliotekanauki.pl/articles/2106575.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
DFT
SiC:Mn-H NT
electronic property
thermometric
optical property
Opis:
The effects of hydrogen absorption and manganese substitution on structural, electronic, optical, and thermoelectric properties of silicon-carbon nanotubes (SiCNT) are studied using the density functional theory and the GGA approximation. An examination of the PDOS curves and the electronic band structure showed that the Mn substitution leads to an increase in magnetic anisotropy and the occurrence of semi-metallic behavior and that the hydrogen absorption shifts the band gap toward the lower energies. A study of these nanostructures’ thermoelectric behavior reveals that the H absorption leads to a significant escalation in the figure of merit of the SiCNT to about 1.6 in the room temperature range. The effects of the H absorption on this nanotube’s optical properties, including the dielectric functions and its absorption spectra, are also investigated.
Źródło:
Archives of Metallurgy and Materials; 2022, 67, 2; 397--403
1733-3490
Pojawia się w:
Archives of Metallurgy and Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Spin and electron density redistribution upon binding of non-innocent ligand by iron in enzymatic environment: challenges for quantum chemistry
Autorzy:
Brocławik, E.
Borowski, T.
Radoń, M.
Powiązania:
https://bibliotekanauki.pl/articles/1954255.pdf
Data publikacji:
2022-02-01
Wydawca:
Politechnika Gdańska
Tematy:
N,O ligand
Fe
DFT
electron density transfer channels
kanały transferu gęstości elektronowej
Opis:
The quality of the description of a chemical bond between the metal (active site) and the ligand (substrate) critically depends on the electronic processes accompanying the bond formation. However, as far as transition metal centers (TM) in enzymes are considered, most of the properties related to their electronic structure are extremely challenging for quantum chemistry. Especially severe problems appear for the bonding of NO to ferrous sites, e.g. in myoglobin or non-heme enzymes. Therefore, special care has to be shown in the assessment of a quantum chemical method employed with respect to its power in describing the properties of interest. In this work we discuss spin-resolved Fe-NO charge transfers and their relation to the metal spin state, with special attention paid to the interpretation of the bonding between NO and the transition metal center in terms of dative or covalent contributions; furthermore, the impact of spin and the electron transfer on the reactivity of the center is discussed. The stress is put on the role of the coordinating environment in controlling the reaction mechanism via fine-tuning of the spin and the oxidation status of the metal core. This goes in line with the high significance of spin in enzymatic reaction mechanisms (cf. multi-state reactivity proposed for iron enzymes).
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2014, 18, 3; 255--263
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Surface Effect on Electronic, Magnetic and Optical Properties of PtCoBi Half-Heusler: A DFT Study
Autorzy:
Rezazadeh, Hamed
Hantehzadeh, Mohamadreza
Boochani, Arash
Powiązania:
https://bibliotekanauki.pl/articles/2048803.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
PtCoBi
[001] film
DFT
electronic property
optical property
Opis:
The electronic, magnetic, and optical properties of PtCoBi half-Heusler compound [001] surfaces and its bulk state have been investigated in the framework of density functional theory using GGA approximation. The half-metallic behaviors of CoBiterm, CoPt-term and PtBi-term decrease with respect to its bulk state. The spin polarization at the Fermi level is 73.2% for the bulk state, and it is -64.4% and -64.1% for the CoBi-term and PtBi-term, respectively while less polarization has been observed for the CoPt-term. All terminations have given almost similar optical responses to light. Plasmon oscillations for the terminations occur in the range of 12.5 to 14.5 eV (21 to 22 eV) along xx (zz), and it occurs at 23 eV for the bulk state. The refractive index for the bulk and all three terminations is very high in the infrared and visible areas, meaning a very strong metallic trend in these compounds. The phenomenon of super-luminance occurs for the incident light with energy exceeding 5.5 eV for all three terminations, and it occurs in the range of 10 eV for the bulk mode. These terminations show transparent behavior after the energy of 10 eV.
Źródło:
Archives of Metallurgy and Materials; 2022, 67, 1; 155-166
1733-3490
Pojawia się w:
Archives of Metallurgy and Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Application of MoO3 as an efficient catalyst for wet air oxidation treatment of pharmaceutical wastewater (Experimental and DFT study)
Autorzy:
Chen, Chen
Cheng, Ting
Wang, Lei
Tian, Yuan
Deng, Qin
Shi, Yisu
Powiązania:
https://bibliotekanauki.pl/articles/1845416.pdf
Data publikacji:
2021
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
wet air oxidation
catalytic wet air oxidation
pharmaceutical wastewater
DFT
Opis:
In this work, a highly effective catalyst (MoO3) is synthesized and applied for catalytic wet air oxidation (CWAO) treatment of pharmaceutical wastewater. The catalyst is systematically characterized to investigate the morphology, crystal structure and chemical composition, and the findings demostrated that MoO3 catalyst is successfully synthesized. The degradation mechanism is also illustrated by the density functional theory (DFT) calculation. The degradation experiments confirm that MoO3 catalyst exhibits excellent catalytic performance in CWAO, and the removal rate of TOC (Total Organic Carbon) and COD (Chemical Oxygen Demand) is achieved to more than 93%. The catalyst doses, reaction temperature and reaction time have a significant impact on the removal of pollutants. The degradation process of pollutants in CWAO could be satisfactorily fitted by the second-order kinetics. Besides, MoO3 displays a favorable stability as CWAO catalyst. DFT calculation illustrates that MoO3 catalyst is a typical indirect band gap semiconductor. Moreover, the high temperature environment provides the thermal excitation energy, which favors to the free electrons nearing Fermi level to escape the material surface, and excites them to the conduction band, then directly reduces the pollutants in CWAO. These findings demonstrate that MoO3 can be used as an efficient and excellent catalyst for CWAO of pharmaceutical wastewater.
Źródło:
Archives of Environmental Protection; 2021, 47, 2; 47-60
2083-4772
2083-4810
Pojawia się w:
Archives of Environmental Protection
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT and TOF-SIMS study of the interaction between hydrogen sulfide ion and malachite (–201) surface
Autorzy:
Mao, Yingbo
Wu, Dandan
Huang, Lingyun
Powiązania:
https://bibliotekanauki.pl/articles/1447053.pdf
Data publikacji:
2021
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
malachite
hydrogen sulfide ions
sulfidation
DFT
TOF-SIMS
Opis:
In this paper, the mechanism of interaction between hydrogen sulfide ions and malachite was investigated using density functional theory (DFT) calculations and time of flight secondary ion mass spectrometry (TOF-SIMS). The DFT calculations showed that HS− adsorption on the malachite (−201) surface was stronger than that of S adsorption resulting from the higher number of electron transfers in the solution which accelerated the sulfidation reaction rate. Density of states (DOS) analysis showed that the near Fermi level was jointly contributed to by the Cu 3d, O 2p, O 2S, and S 3P orbits after adsorption of HS− on the malachite (–201)surface. It was found that the 2p orbital of O and the 3p orbital of S overlapped, indicating that S not only reacted with Cu, but also with O. The TOF-SIMS detected S− and CuS2− fragment ion peaks in the 0−150 m/z negative segment of mass spectra. TOF-SIMS also showed that copper sulfide films of certain thicknesses were formed, demonstrating the effectiveness of hydrogen sulfide sulfidation in flotation processes.
Źródło:
Physicochemical Problems of Mineral Processing; 2021, 57, 5; 71-79
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 115

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