Related papers: Multiphase hydrogen storage in nanocontainers
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
We find that ferromagnetism can be induced in carbon nanotubes (CNTs) by introducing hydrogen. Multiwalled CNTs grown inside porous alumina templates contain a large density of defects resulting in significant hydrogen uptake when annealed…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
High-pressure metal-hydride (MH) research evolved into a thriving field within condensed matter physics following the realisation of metallic compounds showing phonon mediated near room-temperature superconductivity. However, severe…
The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
Two new phases of hydrogen have been discovered at room temperature in Ref.1: phase IV above 220 GPa and phase V above ~270 GPa. In the present work we have found a new phase VI at P~360 GPa and T<200 K. This phase is likely metallic as…
Supercapacitors are energy storage devices able to deliver electricity with a high power. They consist of porous carbon electrodes in a concentrated electrolyte. Charged is stored by the adsorption of ions at the electrode surface.…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
Hydrogen plays critical roles in materials science, particularly for advancing technologies in hydrogen storage and phase manipulation, while also posing challenges like hydrogen embrittlement. Understanding its behavior, vital for…
Molecular nitrogen exhibits remarkable structural diversity near the polymeric transition, where multiple phases are metastable. Here, we report two new molecular phases. The first, $t\zeta$-N$_2$, is a polytype of monoclinic $C2/c$…
The mixing behavior of hydrogen with heavier elements plays a key role in modeling the interiors of giant planets such as Jupiter and Saturn. Using density functional theory combined with molecular dynamics, we investigate hydrogen-neon…
A novel aluminium rich alloy for hydrogen storage has been discovered, ScAl0.8Mg0.2, which has superior properties regarding hydrogen storage capacity, kinetics and stability towards air oxidation in comparison to hydrogen absorption in…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…