Related papers: Carbon-induced ionocovalence in MgH2 storage mater…
Mg-Ti alloys have uncommon optical and hydrogen absorbing properties, originating from a "spinodal-like" microstructure with a small degree of chemical short-range order in the atoms distribution. In the present study we artificially…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
UV irradiation of simple ices is proposed to efficiently produce complex organic species during star- and planet-formation. Through a series of laboratory experiments, we investigate the effects of the H2O concentration, the dominant ice…
The paper explores the optical properties of an exfoliated MoSe$_2$ monolayer implanted with Cr$^+$ ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe$_2$ reveals an emission line from Cr-related defects that is present…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Based on combination of experimental measurements and first-principles calculations we report a novel carbon-based catalytic material and describe significant acceleration of the hydrogenation of magnesium at room temperature in presence of…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
A2B7 compounds (A = rare earth or Mg, B = transition metal) are widely studied as active materials for negative electrode in Ni-MH batteries. By playing on the substitution rate of both A and B elements, it is possible to prepare various…
We investigate the ability of primordial gas clouds to retain molecular hydrogen (H_2) during the initial phase of the reionization epoch. We find that before the Stromgren spheres of the individual ionizing sources overlap, the UV…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Changes in temperature or stress state may induce reversible B2$\leftrightarrow$(R)$\leftrightarrow$ B19' martensitic transformations and associated shape memory effects in close-to-stoichiometric nickel-titanium (NiTi) alloys. Recent…
The morphology of water ice in the interstellar medium is still an open question. Although accretion of gaseous water could not be the only possible origin of the observed icy mantles covering dust grains in cold molecular clouds, it is…
We study the properties of a capacitive 13.56 MHz discharge properties with a mixture of Ar/C2H2 taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for…
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…
We evaluate the effects of heterogeneity on the density of states of H$_2$ molecules inside interstitial channels within bundles of carbon nanotubes. As temperature (T) falls, the density increases within those tubes having the greatest…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
It has recently been shown that supersonic relative velocities between dark matter and baryonic matter can have a significant effect on formation of the first structures in the universe. If this effect is still non-negligible during the…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…