Related papers: Superoxide reductase from Desulfoarculus baarsii
In this work we outline the mechanisms contributing to the oxygen reduction reaction in nanostructured cathodes of La0.8Sr0.2MnO3 (LSM) for Solid Oxide Fuel Cells (SOFC). These cathodes, developed from LSM nanostructured tubes, can be used…
The active site of superoxide reductase SOR consists of an Fe2+ center in an unusual [His4 Cys1] square-pyramidal geometry. It specifically reduces superoxide to produce H2O2. Here, we have reacted the SOR from Desulfoarculus baarsii…
The carbonic anhydrase II enzyme (CA II) is one of the most significant enzymes in nature, reversibly converting CO$_2$ to bicarbonate at a remarkable rate. The precise mechanism it uses to achieve this rapid turnover remains unclear due to…
Formic acid is known to act as a reduction agent for copper oxide. Its thermal uni-molecular decomposition was studied by means of DFT with special attention to reaction paths and kinetics.
Superoxide dismutase-1 (SOD1) is a ubiquitous, Cu and Zn binding, free radical defense enzyme whose misfolding and aggregation play a potential key role in amyotrophic lateral sclerosis, an invariably fatal neurodegenerative disease. Over…
The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
The formation of highly reactive oxygen species (ROS) on metal oxide surfaces have attracted considerable interest due to their diverse applications. In this work, we have performed densi-ty-functional theory calculations to investigate the…
Hydroxyl (OH) radical is the most important reactive species produced by the plasma-liquid interactions, and the OH in the liquid phase (dissolved OH radical, OHdis) takes effect in many plasma-based applications due to its high reactivity.…
Reactivity of the [FeO]2+ group in the abstraction of hydrogen from methane is determined by metastable oxyl state FeIII-O* causing the negative spin polarization of the methyl moiety as was shown by quantum-chemical means with the use of…
Nearly one third of all nitrogen oxides are removed from the atmosphere through the reactive uptake of N$_2$O$_5$ into aqueous aerosol. The primary step in reactive uptake is the rapid hydrolysis of N$_2$O$_5$, yet despite significant…
The formation of $\mbox{O}_2$ by radiative association and by inverse predissociation of ground state oxygen atoms is studied using quantum-mechanical methods. Cross sections, emission spectra, and rate coefficients are presented and…
The structure of the ultimately-thin crystalline allotrope of silicon oxide, prepared onto a ruthenium surface, is unveiled down to atomic scale with chemical sensitivity, thanks to high resolution scanning tunneling microscopy and first…
The detection, removal and reduction of hydrogen peroxide is of significant importance for its increasing application in the areas of environment, food, electrochemistry and clinical laboratory. Herein the dissociative adsorption behavior…
Due to the permanent harm to human health and ecosystem balance, antibiotic pollution in water has become an important direction of current environmental governance. Spherical metal oxides (SMOs) have been frequently utilized as effective…
The proton-coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long-standing enigma in electrocatalysis.
On-surface synthesis (OSS) involving relatively high energy barriers remains challenging due to a typical dilemma: firm molecular anchor is required to prevent molecular desorption upon the reaction, whereas sufficient lateral mobility is…
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…
In this paper we consider an alternative approach to "un-reduction". This is the process where one associates to a Lagrangian system on a manifold a dynamical system on a principal bundle over that manifold, in such a way that solutions…