Related papers: Superoxide reductase from Desulfoarculus baarsii
The development of high-activity and low-price cathodic catalysts to facilitate the electrochemical sluggish O$_2$ reduction reaction (ORR) is very important to achieve the commercial application of fuel cells. Here, we have investigated…
The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H 2 O ads and OH ads adsorbates are found to arrange…
This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using…
We report on resistivity and Hall measurements in thin films of the electron-doped superconducting cuprate Pr$_{2-x}$Ce$_{x}$CuO$_{4\pm\delta}$. Comparisons between x = 0.17 samples subjected to either ion-irradiation or oxygenation…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
Superoxide-based non-aqueous metal oxygen batteries have received considerable research attention, as they exhibit high energy densities and round-trip efficiencies. The cycling performance, however, is still poor. Here we study the cycling…
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…
Dimensional reduction of theories involving (super-)gravity gives rise to sigma models on coset spaces of the form G/H, with G a non-compact group, and H its maximal compact subgroup. The reverse process, called oxidation, is the…
Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects in single layer MoS$_2$ and MoTe$_2$ were studied in situ in…
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation is a form of quantum dynamical phase…
Ozone (O3) is a triatomic molecule of central importance in the chemistry and physics of the Earth's and other planetary atmospheres. Beyond its environmental significance, a detailed understanding of the electronic structure and ionization…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
With the development of nanotechnology, it has been discovered that some nanomaterials have the activity of mimicking enzymes. This type of inorganic nanomaterial with characteristics similar to natural enzymes is called nanoenzyme.…
Electrocatalysts for the oxygen evolution reaction (OER) are an important component for the transition from fossil to sustainable energy. Commercialization of cost-effective earth-abundant electrocatalysts is in large parts hindered by…
Oxygen ($O_2$) is one of the most important elements required to sustain life. The concentration of $O_2$ on Earth has been accumulated over millions of years and has a direct connection with that of $CO_2$. Further, $CO_2$ plays an…
The origin of bistable solutions in the kinetic equations describing the chemistry of dense interstellar clouds is explained as being due to the autocatalysis and feedback of oxygen nuclei from the oxygen dimer (O2). We identify four…
The pseudo--spectral decomposition of an $N$--particle antisymmetric 1--body positive--semidefinite operator that corresponds to the canonical convex decomposition into the extreme elements of the dual cone of the set of fermion…
We present several analytical approaches to the Dicke superradiance problem, which involves determining the time evolution of the density operator for an initially inverted ensemble of $N$ identical two-level systems undergoing collective…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
Water radiolysis by low-energy carbon projectiles is studied by first-principles molecular dynamics. Carbon projectiles of kinetic energies between 175 eV and 2.8 keV are shot across liquid water. Apart from translational, rotational and…