Related papers: H4-Alkanes: A new class of hydrogen storage materi…
The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…
We have studied the solubility of molecular hydrogen in bulk liquid $^4$He at zero temperature using the diffusion Monte Carlo method and realistic interatomic potentials between the different species of the mixture. Around the $^4$He…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this work, we systematically investigated the crystal structures…
Multi-hydrogen lanthanum hydrides have shown the highest critical temperature $T_c$ at 250-260 K under 170-200 GPa. However, such high pressure is a great challenge for sample preparation and practical application. To address this…
Alkanes of medium chain length show an unusual wetting behavior on (salt) water, exhibiting a sequence of two changes in the wetting state. When deposited on the water surface at low temperatures, the liquid alkane forms discrete droplets…
We report the preparation of sodium alanate, a promising hydrogen storage material, in a thin film form using co-sputtering in a reactive atmosphere of atomic hydrogen. We study the phase formation and distribution, and the hydrogen…
Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
In the context of our efforts to develop hydrogen gas sensors, two samples of ternary CuWO4 with the same crystalline structure have been prepared by two different non-equilibrium techniques. We show that the materials' structure is…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…
The formation of a Pd atomic chain in a hydrogen atmosphere was investigated by measurements of conductance and vibrational spectroscopy of a single molecular junction, and the theoretical calculation. While atomic chains were not formed…
Alanates and boranates are studied intensively because of their potential use as hydrogen storage materials. In this paper we present a first-principles study of the electronic structure and the energetics of beryllium boranate, Be(BH4)2.…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
Aluminum borohydride (Al(BH$_4$)$_3$) is an example of a promising hydrogen storage material with exceptional hydrogen densities by weight and volume and a low hydrogen desorption temperature. But, unfortunately, its production of diborane…
Extensive Monte Carlo simulations of helium-4 monolayer films adsorbed on weak substrates have been carried out, aimed at ascertaining the possible occurrence of a quasi-two-dimensional supersolid phase. Only crystalline films not…
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…
The recent discovery of H3S and LaH10 superconductors with record high superconducting transition temperatures, Tc, at high pressure, has fueled the search for room-temperature superconductivity in the compressed superhydrides. Here we…