Related papers: Hydrogen (H2) Storage in Clathrate Hydrates
Subsurface porous rocks have the potential to store large volumes of hydrogen (H$_2$) required for transitioning towards a H$_2$-based energy future. Understanding the flow and trapping behavior of H$_2$ in subsurface storage systems, which…
We have performed high-resolution inelastic neutron scattering studies on three samples of hydrogenated tetrahydrofuran-water clathrates, containing either H2 at different para/ortho concentrtion, or HD. By a refined analysis of the data,…
Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
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…
Hydrocarbons are observed in the gas or solid phases of solar system objects, including comets, Trans-Neptunian Objects, planets and their moons. In the presence of water ice in these environments, hydrocarbons-bearing clathrate hydrates…
This work reports the hydrogen storage, and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using dispersion corrected density functional theory calculations. The Sc and Y atoms are bind strongly with benzene rings of…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
Carbon dioxide (CO2) storage reservoirs commonly exhibit sedimentary architecture that reflects fluvial deposition. The heterogeneity in petrophysical properties arising from this architecture influences the dynamics of injected CO2. We…
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…
LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical…
We report on hydrogen adsorption and desorption on titanium-covered graphene in order to test theoretical proposals to use of graphene functionalized with metal atoms for hydrogen storage. At room temperature titanium islands grow with an…
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Recently, ternary clathrate hydrides are promising candidates for high-temperature superconductor. However, it is a formidable challenge to effectively hunt high-temperature superconductivity among multinary hydrides due to the expensive…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
Hundreds of lakes and a few seas of liquid hydrocarbons have been observed by the Cassini spacecraft to cover the polar regions of Titan. A significant fraction of these lakes or seas could possibly be interconnected with subsurface liquid…