相关论文: Elucidating the initial steps in {\alpha}-uranium …

In our recent works, based on the structural studies on water and interfacial water (topmost water layer at the solute/water interface), hydration free energy is derived and utilized to investigate the physical origin of hydrophobic…

The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…

Clathrate hydrate is a naturally occurring ice-like solid which forms in water phase under suitable temperature and pressure conditions, in the presence of one or more hydrophobic molecules. It also forms inside the oil and gas pipes…

The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…

The proposed model concerns the 'confluent shrinking core' scenario and reproduces the desorption kinetic after the complete decay of the stoichiometric hydride ($\beta$-phase). The exact analytical solution is obtained, the numerical…

The mechanisms of magnesium hydride formation and thermal decomposition are directly examined using in-situ imaging.

Ti has a high affinity for hydrogen and is a typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe tomography and electron microscopy to investigate the hydrogen…

Thermal recovery of irradiated uranium dioxide lattice have been investigated by experimental groups and defects related to each recovery stages are estimated based on the indirect observations like activation energies. In this study,…

Hydrogen has been the subject of intense research following the discovery of high-temperature superconductivity in hydrides, and as a result of continuous efforts to produce solid hydrogen. The Born-Oppenheimer approximation is the central…

We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…

Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…

The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…

The paper presents evidence of a rather strong correlation of odd electrons in the singlet state of graphene. Due to the correlation, the chemical modification of graphene can be considered following a certain algorithmic computational…

Adsorption of para-hydrogen films on Alkali metals substrates at low temperature is studied theoretically by means of Path Integral Monte Carlo simulations. Realistic potentials are utilized to model the interaction between two…

Hydrogen may be incorporated into nominally anhydrous minerals including bridgmanite and post-perovskite as defects, making the Earth's deep mantle a potentially significant water reservoir. The diffusion of hydrogen and its contribution to…

We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…

This paper addresses the structural characterisation of a series of U/Fe, U/Co and U/Gd multilayers. X-ray reflectivity has been employed to investigate the layer thickness and roughness parameters along the growth direction and high-angle…

Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the…

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…

Over the past two decades synchrotron facilities dedicated to the generation of x-rays for study of atoms, molecules and condensed matter have proliferated all over the world. As a result of the special properties of x-rays produced by…