As the overall turnover-limiting step (TOLS) in the homogeneous conversion of N2O, the oxygen-atom transfer (OAT) from an N2O to an Ru-H complex to generate an N2 and Ru-OH complex has been comprehensively investigated by density functional theory (D...
Biodegradable polymers are desirable to mitigate the environmental impact of plastic waste in the environment. Over the past several decades, the development of organocatalytic ring-opening polymerization (OROP) has made the synthesis of many new typ...
Mo/W-containing formate dehydrogenases (FDH) catalyzed the reversible oxidation of formate to carbon dioxide at their molybdenum or tungsten active sites. While in the reaction of formate oxidation, the product is CO2, which exits the active site via...
This study employs DFT at the APFD/def2-TZVP level, with SMD solvation in THF, to investigate the catalytic activation of methane by [(κ3-CNC)Fe(N₂O)]2+ cation complexes. The catalytic mechanism encompasses three key steps: oxygen atom tr...
The reactivity of [NaL·ClO2]− cluster anions (L = ClOx−; x = 0–3) with sulphur dioxide has been investigated in the gas phase by ion–molecule reaction experiments (IMR) performed in an in-house modified Ion Trap mass sp...
In chlorination disinfection treatment, residual iodinated X-ray contrast media (ICMs) are the precursors to iodinated disinfection by-products (I-DBPs). This study employed CoFe2O4 nanoparticle catalytic peracetic acid oxidation (CoFe2O4/PAA) to rem...
Patterning, the controlled formation of ordered surface features with different physico-chemical properties, is a cornerstone of contemporary micro- and nanofabrication. In this context, lithographic approaches owe their wide success to their versati...
Oxidants are very active compounds that can cause damage to biological systems under specific environmental conditions. One effective way to counterbalance these adverse effects is the use of anti-oxidants. At low concentrations, an antioxidant is de...
Eckol (Eck), a polyphenolic compound of marine origin, exhibits strong scavenging activity against hydroperoxyl radicals. This study explores its acid-base speciation in aqueous media and evaluates its antioxidant potential through electronic, thermo...
Mo/W-containing formate dehydrogenases (FDH) catalyzes the reversible oxidation of formate to carbon dioxide at their molybdenum or tungsten active sites. The metal-containing FDHs are members of the dimethylsulfoxide reductase family of mononuclear...
The enzymes Cytochrome P450 and Superoxide Reductase, which have a similar coordination center [FeN4S], begin their biochemical cycles similarly. They absorb an oxygen molecule, add two electrons, and link a hydrogen atom to the distal oxygen atom of...
The peroxymonocarbonate anion, HCO4−, the covalent adduct between the carbon dioxide and hydrogen peroxide anion, effectively reacts with SO2 in the gas phase following three oxidative routes. Mass spectrometric and electronic structure calcula...
In this work, we studied dispersion correction, adsorption and substitution of chalcogen dopants (O, S, Se and Te) on the surface of graphene using density functional theory. The results reveal that a single oxygen atom is more preferred for adsorpti...
Flavin-containing monooxygenase are a large family of enzymes involved in an array of different reactions by activating molecular oxygen and transferring one atom of oxygen to their substrates [...]
HCN catalytic hydrolysis mechanism over Cu-ZSM-5 was investigated based on the density functional theory (DFT) with 6-31++g (d, p) basis set. Five paths (A, B, C, D, and E) were designed. For path A and path B, the first step is the nucleophilic atta...
The activation and dissociation of O2 molecules play a key role in the oxidation of toxic gas molecules and the oxygen reduction reaction (ORR) in hydrogen–oxygen fuel cells. The interactions between O2 molecules and the surfaces of Fe-doped &g...
Contact electrification (CE), a common physical phenomenon, is worth discussing. However, there are few reports on the influence of atmosphere on CE, or on the performance of triboelectric nanogenerators (TENG), based on CE by encapsulating gas insid...
It is shown for the first time that the vacuum poling of soda-lime silicate glass and the subsequent processing of the glass in a melt containing silver ions results in the formation of silver nanoparticles buried in the subanodic region of the glass...
Various reaction mechanisms for the catalytic degradation of formaldehyde (HCHO) remain to be debated. Density functional theory (DFT) was applied to investigate whether the catalytic oxidation of HCHO on pristine Co3O4 (110) surface follows the Mars...
Three TCNQ derivatives carrying nitroxide radicals (3a–3c) were prepared and were found to form single-component charge-transfer (CT) complexes by self-assembly, in which outer nitroxide groups of a couple of different molecules work as donors and th...
This work investigated the oxidation in an atmosphere of N2O of different surface areas of single nickel nanoparticles deposited on highly oriented pyrolytic graphite (HOPG). Using scanning tunneling microscopy and spectroscopy, it was shown that oxi...
Melanins are skin-centered molecular structures that block harmful UV radiation from the sun and help protect chromosomal DNA from UV damage. Understanding the photodynamics of the chromophores that make up eumelanin is therefore paramount. This manu...
Molybdenum-containing enzymes of the xanthine oxidase (XO) family are well known to catalyse oxygen atom transfer reactions, with the great majority of the characterised enzymes catalysing the insertion of an oxygen atom into the substrate. Although...
In the present work, a theoretical study on the deactivation of triplet excited (T1) state thioxanthone (TX) by indole (INH) was performed, based on density functional theory calculations. Three feasible pathways, namely direct electron transfer from...
Oxidation of 3,4-ethylenedithio-3'-iodo-tetrathiafulvalene (EDT-TTF-I) and 3,4-ethylenedithio-3',4'-diiodo-tetrathiafulvalene (EDT-TTF-I2) with DDQ afforded two different salts formulated as (EDT-TTF-I)(DDQ) and (EDT-TTF-I2)2(DDQ)·(CH3CN), both chara...
Single-atom catalysts (SACs) within carbon matrix became one of the most promising alternatives to noble metal-based catalysts for oxygen reduction reaction (ORR). Although SACs have significant benefits in reducing the total catalyst cost, it also h...
Single-atom catalysts anchored to oxide or carbonaceous substances are typically tightly coordinated by oxygen or heteroatoms, which certainly impact their electronic structure and coordination environment, thereby affecting their catalytic activity....
The complex of hypofluorous acid with acetonitrile—HOF•CH3CN—is the only substance possessing a truly electrophilic oxygen. This fact makes it the only tool suitable for transferring oxygen atoms to sites that are not accessible to t...
Formaldehyde is a colorless, pungent, and highly volatile toxic gas known for its detrimental effects on the brain, respiratory, and nervous systems. The adsorption method emerges as an effective approach for detecting and mitigating formaldehyde gas...
In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO3 and V2O5, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was...
It has been suggested that core ionization in DNA atoms could induce complex, irreparable damage. Synchrotron soft X-rays have been used to probe the damage induced by such events in thin films of DNA components. In a complementary approach, we inves...
The widespread occurrence of pharmaceutical contaminants in aquatic environments poses significant risks to ecosystems and public health, necessitating the development of efficient and sustainable treatment technologies. Herein, a visible-light (VL)&...
MeOx/CeO2 (Me = Fe, Co, Ni) samples were tested in an 18O2 temperature-programmed isotope exchange and N2O decomposition (deN2O). A decrease in the rate of deN2O in the presence of oxygen evidences the competitive adsorption of N2O and O2 on the same...
The adsorption of ethanol and ammonia changes the basic properties of alumina, and new basic sites are created. Ethanol reacts with surface Al-OH groups, forming ethoxy group Al-O-C2H5. The substitution of Al-OH by Al-O-C2H5 increases the negative ch...
Vitamin E is the most active natural lipophilic antioxidant with a broad spectrum of biological activity. α-Tocopherol (α-T), the main representative of the vitamin E family, is a strong inhibitor of lipid peroxidation as a chain-breaking...
Phenolic compounds are important antioxidants with great ROS scavenging potential and the presence of the hydroxyl groups is fundamental for this chemical activity. Therefore, changing the chalcogen atom (oxygen) with any of its siblings of group 16...
High-valent cobalt–oxo complexes are reactive transient intermediates in a number of oxidative transformation processes e.g., water oxidation and oxygen atom transfer reactions. Studies of cobalt–oxo complexes are very important for under...
The oxidation of Ni nanoparticles supported on highly oriented pyrolytic graphite was investigated under conditions of low exposure to oxygen by methods of scanning tunneling microscopy and spectroscopy. It was found that charge transfer effects at t...
Excited state intramolecular proton transfer (ESIPT) is a photoinduced process strongly associated to hydrogen bonding within a molecular framework. In this manuscript, we computed potential energy data using Time Dependent Density Functional Theory...
Hydrogen is one of the potential fuels that is easily stored in ammonia compounds and reacts with oxygen in an environmentally friendly manner, producing water and transferring a significant amount of heat for powering mechanical facilities or transp...
This study reveals the efficient catalytic role of Ca-Fe-based oxygen carriers (Ca2Fe2O5) in biomass chemical looping gasification. With oxygen carrier introduction, the CO yield doubled (0.13 Nm3/kg→0.26 Nm3/kg), with 76.10% selectivity. Steam...
The key factors in achieving high energy efficiency for proton exchange membrane fuel cells are reducing overpotential and increasing the oxygen reduction rate. Based on first-principles calculations, we induce H atom adsorption on 4 × 4 ×...
With the recognition of the multiple advantages of proton transport membranes that can operate under anhydrous conditions and offer promising opportunities as fuel cells working at high temperatures, a number of such membranes have been developed, bu...
In this study, density functional theory (DFT) method were used to investigate the adsorption behavior and binding mechanism of CO2 molecules on six crystallographic surfaces of forsterite (Mg2SiO4). The influence of surface crystallographic orientat...
We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory. Minima structures have been f...
The mechanisms of sulfoxidation and epoxidation mediated by previously synthesized and characterized iron(III)-iodosylbenzene adduct, FeIII(OIPh) were investigated using para-substituted thioanisole and styrene derivatives as model substrates. Based...
Although natural or artificial modified pyrimidine nucleobases represent important molecules with valuable properties as constituents of DNA and RNA, no systematic analyses of the structural aspects of bromo derivatives of cytosine have appeared so f...
The precise synthesis of non-precious metal single-atom electrocatalysts is crucial for enhancing the yield of highly active reactive oxygen species (ROSs). Conventional oxidation methods, such as Fenton or NaClO processes, suffer from poor efficienc...
The reaction of [Ni(L)]Cl2·2H2O (L = 3,14-dimethyl-2,6,13,17-tetraazatricyclo [14,4,01.18,07.12]docosane) with trans-1,2-cyclopentanedicarboxylic acid (H2-cpdc) yields a 1D hydrogen-bonded infinite chain with formula [Ni(L)(H-cpdc-)2] (1). This compl...
In this study, commercially available molybdenum carbide (Mo2C) was used, in the presence of H2O2, as an efficient pre-catalyst for the selective C-H allylic oxygenation of several unsaturated molecules into the corresponding allylic alcohols. Under...
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