Related papers: Comment on "Uncovering the Complex Behavior of Hyd…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
The Red cell-Hb-CSF functions as a sensor adapting response to Hb heterotropic equilibriums. At the lungs O2 and Mg2+, each one increasing affinity for the other stabilize the relax (R) form [(O2)4Hb(Mg)2].(H2O)R. At tissue level, the…
We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced…
Recent interstellar detections include a significant number of molecules containing vinyl (C2H3) and ethyl (C2H5) groups in their structure. For several of these molecules, there is not a clear experimental or theoretical evidence that…
Superconductivity in the electric field-effect doped infinite layer compound CaCuO2 is considered. It is argued that in the superconducting CuO2 layer, next to the insulating Al2O3 overlayer, the coordination of the Cu2+ ions by oxygens is…
Metal-oxygen complexes containing Cu,- Tl-, Hg-, Bi- and Pb-cations are electronically active in superconducting copper-oxides by stabilizing single phases with enhanced $T_c$, whereas other metal-oxygen complexes deteriorate copper-oxide…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…
Many theoretical and laboratory studies predict H2 to be formed in highly excited ro-vibrational states. The consequent relaxation of excited levels via a cascade of infrared transitions might be observable in emission from suitable…
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…
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
The present study experimentally demonstrated that solid H2O is formed through the surface reaction OH + H2 at 10 K. This is the first experimental evidence of solid H2O formation using hydrogen in its molecular form at temperatures as low…
The gate defect of the ferroelectric HfO$_2$-based Si field-effect transistor (Si FeFET) plays a dominant role in its reliability issue. The first-principles calculations are an effective method for the atomic-scale understanding of gate…
Anion and cation emission following water dissociation was studied for 6.6-keV $^{16}$O$^{+}$ + H$_{2}$O collisions. Absolute cross sections for the emission of all positively and negatively charged fragments, differential in both energy…
The formation of CO2 in quiescent regions of molecular clouds is not yet fully understood, despite CO2 having an abundance of around 10-34 % H2O. We present a study of the formation of CO2 via the non-energetic route CO + OH on non-porous…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
We demonstrate that the formation of negative hydrogen ions (H-) occurs in a wide class of atomic and molecular collisions. In our experiments, H- emission from hydroxyl cations and acetone molecules was observed in keV-energy collisions.…
The hydrogen abstraction reaction between H and H$_2$S, yielding HS and H$_2$ as products, has been studied within the framework of interstellar surface chemistry. High-temperature rate constants up to 2000 K are calculated in the gas phase…
Recent laboratory experiments have demonstrated that, even though contribution from other reaction channels cannot be neglected, unsaturated hydrocarbons easily break their multiple C-C bonds to form CO after their interactions with atomic…
The connectivity of the hydrophobic medium in the nonionic binary system C$_{12}$EO$_6$/H$_2$O is studied by monitoring the diffusion constants of tracer molecules at the transition between the hexagonal mesophase and the fluid isotropic…