Related papers: Superoxide reductase from Desulfoarculus baarsii
During aqueous corrosion, atoms in the solid react chemically with oxygen, leading either to the formation of an oxide film or to the dissolution of the host material. Commonly, the first step in corrosion involves an oxygen atom from the…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
Co(II) dissolved in acetate buffer at pH 7 is found to be a good water oxidation catalyst (WOC) showing electrocatalytic water oxidation current significantly greater than Co(II) in phosphate buffer under the same conditions owing to the…
The discovery of about 50 K superconductivity in the tetragonal Fe-based pnictides has stimulated the search for superconductivity in a wide class of materials with similar structure. Copper forms compounds isostructural to LaOFeAs. Single…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
Resonant tunnelling is a quantum mechanical process that has long been attracting both scientific and technological attention owing to its intriguing underlying physics and unique applications for high-speed electronics. The materials…
Cerium oxide nanoparticles (CNPs) have recently gained increasing interest as redox enzyme-mimetics to scavenge the intracellular excess of reactive oxygen species, including hydrogen peroxide (H2O2). Despite the extensive exploration of…
Oxygen atom addition and insertion reactions may provide a pathway to chemical complexity in ices that are too cold for radicals to diffuse and react. We have studied the ice-phase reactions of photo-produced oxygen atoms with C2…
We have performed dispersion-corrected density-functional transition state calculations on atomic Au- and Pd- catalysis of water conversion to peroxide. The Au- ion is found to be an excellent catalyst; however, atomic Pd- has a higher…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…
Two-dimensional electron systems (2DESs) in functional oxides are promising for applications, but their fabrication and use, essentially limited to SrTiO$_3$-based heterostructures, are hampered by the need of growing complex oxide…
High contact resistance remains a central obstacle to the integration of two-dimensional (2D) semiconductors in electronic devices. Recent advances have demonstrated that contact performance can be dramatically improved through interface…
The oxidation of CO on single Pd atoms anchored to MgO(100) surface oxygen vacancies is studied with temperature-programmed-reaction mass-spectrometry and infrared spectroscopy. In one-heating-cycle experiments CO$_2$, formed from O$_2$ and…
Increasing complications due to bacterial and viral infections require novel antimicrobial approaches. One emerging strategy is that based on catalysts able to selectively deliver reactive oxygen species (ROS) without leaching of other…
Converting CO$_2$ to useful compounds through the solar photocatalytic reduction has been one of the most promising strategies for artificial carbon recycling. The highly relevant photocatalytic substrate for CO$_2$ conversion has been the…
The alkali hyperoxide KO$_2$ is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O$_2^-$ ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
A novel gas-phase molecular scattering study is reported for O$_{2}\negthinspace^{-}$ colliding with CO$_{2}$ for impact energies ranging from 50 to 950 eV. The absolute total electron detachment, relative total and partial ionization cross…
Supramolecular assemblies have gained tremendous attention due to their apparent ability to catalyze reactions with the efficiencies of natural enzymes. Using Born-Oppenheimer molecular dynamics and density functional theory, we identify…
We present theoretical results for superradiance, i.e. the collective coherent decay of a radiating system, in semiconductor structures. An optically active region can become superradiant if a strong magnetic field is applied. Pumping of…