Related papers: Modeling the kinetic behavior of the Li-RHC system…
Recent predictions and experimental observations of high Tc superconductivity in hydrogen-rich materials at very high pressures are driving the search for superconductivity in the vicinity of room temperature. We have developed a novel…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
We present new measurements of the temperature-density (T-rho) relation for neutral hydrogen in the 2.0 < z < 2.8 intergalactic medium (IGM) using a sample of ~6000 individual HI absorbers fitted with Voigt profiles constrained in all cases…
The energetics of hydrogen absorption in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ Laves phases is investigated for $0 < x \le 6$ with density functional theory (DFT) and machine learning interatomic potentials (MLIPs). The MLIPs are…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
Magnesium hydride (MgH$_2$) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We used modified Arrhenius approximations to analyze the known temperature dependences (TDs) of water microstructure parameters and its dynamic characteristics. The analysis of activation energies showed a significant difference in the…
High-pressure hydrogen-rich compounds have long been regarded as promising room-temperature superconductor candidates; however, their practical applications are limited by their reliance on extreme compression. This study explores…
A thermo-mechanical model describing hydrogen storage by use of metal hydrides has been recently proposed in a paper by Bonetti, Fr\'emond and Lexcellent. It describes the formation of hydrides using the phase transition approach. By virtue…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
We synthesized lanthanum hydride (LaHx) by laser heating of lanthanum in hydrogen atmosphere at pressure P = 170 GPa. The sample shows a superconducting step at 209 K and 170 GPa and temperature dependence of resistance. By releasing the…
We measure the time-dependent temperature and density distribution of antiprotons and positrons while slowly combining them to make antihydrogen atoms in a nested Penning-Malmberg trap. The total antihydrogen yield and the number of atoms…
We have developed a source of cold LiH molecules for Stark deceleration and trapping experiments. Lithium metal is ablated from a solid target into a supersonically expanding carrier gas. The translational, rotational and vibrational…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen…
A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material…
Understanding of the critical atomistic steps during the dehydrogenation process of liquid organic hydrogen carriers (LOHCs) is important to the design of cost-efficient, high-performance LOHC catalysts. Based on the density functional…