Related papers: Elucidating the initial steps in {\alpha}-uranium …
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i)…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
Silane (SiH4) is found to (partially) decompose at pressures above 50 GPa at room temperature into pure Si and H2. The released hydrogen reacts with surrounding metals in the diamond anvil cell to form metal hydrides. A formation of rhenium…
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events involved in this process is the generation of the hydrated…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
Metal hydrides remain an intriguing alternative to conventional gaseous and liquid hydrogen storage methods, offering high volumetric storage density and enhanced hydrogen storage safety at ambient conditions. In this regard, the…
Rare earth superhydrides exhibit high temperature superconductivity but are difficult to characterize and use in applications due to their high formation and stability pressures, which are typically in excess of 100 GPa. We studied how…
Hydrogen, while a promising sustainable energy carrier, presents challenges such as the embrittlement of materials due to its ability to penetrate and weaken their crystal structures. Here we investigate Fe4N nitride layers, formed on iron…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively…
Metallic hydrogen, existing in remarkably extreme environments, was predicted to exhibit long-sought room-temperature superconductivity. Although the superconductivity of metallic hydrogen has not been confirmed experimentally,…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
One of the key challenges to realize controlled fusion energy is tritium self-sufficiency. The application of hydrogen permeation barrier (HPB) is considered to be necessary for tritium self-sufficiency. {\alpha}-Al2O3 is currently a…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
Hydrogen arranges at dislocations in palladium to form nanoscale hydrides, changing the vibrational spectra. An ab initio hydrogen potential energy model versus Pd neighbor distances allows us to predict the vibrational excitations for H…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
This paper reports experiments investigating the reaction of H$_{2}$ with uranium metal-oxide bilayers. The bilayers consist of $\leq$ 100 nm of epitaxial $\alpha$-U (grown on a Nb buffer deposited on sapphire) with a UO$_{2}$ overlayer of…