Related papers: Releasing H2 molecules with a partial pressure dif…
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…
The anomalous 21 cm absorption feature reported by EDGES has galvanized the study of scenarios in which dark matter (DM) siphons off thermal energy from the Standard Model (SM) gas. In a departure from the much-discussed models that achieve…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
We report pressure broadening coefficients for the 21 electric-dipole transitions between the eight lowest rotational levels of ortho-H$_2$O and para-H$_2$O molecules by collisions with He at temperatures from 20 to 120 K. These…
We tune the thermodynamics of hydrogen absorption in Mg by means of elastic clamping. The loading isotherms measured by hydrogenography show that Mg films covered with Mg-alloy-forming elements, such as Pd and Ni, have hydrogen plateau…
We deposit intrinsic hydrogenated amorphous silicon (a-Si:H) thin films by reactive pulsed laser deposition, for various hydrogen pressures in the 0-20 Pa range, at a low deposition temperature of 120C, and investigate the hydrogen…
We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…
The present study reports the catalytic action of two-dimensional (2D) layered materials (MoS2 and WS2) for improving the de/re-hydrogenation kinetics of MgH2. The MgH2 start desorbing at 277 C with a hydrogen storage capacity of 5.95 wt%…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
We study the kinetics of the H release from plasma-deposited hydrogenated amorphous carbon films under isothermal heating at 450, 500 and 600 {\degree}C for long times up to several days using in situ Raman microscopy. Four Raman parameters…
We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation…
A two-dimensional fluid model is used to investigate the electron heating dynamics and the production of neutral species in a capacitively coupled radio-frequency micro atmospheric pressure helium plasma jet -- specifically the COST jet --…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to material composition, compositional variability is often…
We have developed a model for molecular hydrogen formation under astrophysically relevant conditions. This model takes fully into account the presence of both physisorbed and chemisorbed sites on the surface, allows quantum mechanical…
Dehydrogenation of alkanes is of increasing importance in fulfilling global demand for olefins and offers a potential source of carbon-neutral hydrogen as a co-product. Currently commercial dehydrogenation processes occur at…
In this work, we determine the dissociation temperature of the hydrogen (H$_2$) hydrate by computer simulation using two different methods. In both cases, the molecules of water and H$_2$ are modeled using the TIP4P/Ice and a modified…
Using isothermal and temperature-dependent electrical measurements, we investigated the resistive switching mechanism of amorphous titanium oxide thin films deposited by a plasma-enhanced atomic layer deposition method between two aluminum…
Ammonia is a key component of fertilizer and a potential clean fuel and hydrogen carrier. The Haber-Bosch process for ammonia synthesis consumes more than half of industrial hydrogen and contributes up to ~3% of global greenhouse gas…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…