Related papers: The high hydrogen adsorption rate material based o…

By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…

We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three…

Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…

The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {\it ab initio} total energy calculations.

Identifying applicable anode materials is a significant task for Li- and Na-ion battery (LIB and NIB) technologies. We propose the GaN monolayer (2D GaN) can be a good anode candidate. The GaN monolayer manifests stable Li/Na adsorption and…

Finding electrode materials with high capacity is a key challenge for developing Lithium-ion batteries (LIBs). Graphene was once expected to be a promising candidate, but it turns out to be too inert to interact with Li. Here, by using the…

Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…

The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essential component of the hydrogen economy is the efficiency of…

We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…

We present the direct detection of molecular hydrogen at the highest redshift known today (z_abs=4.224) in a Damped Lyman-alpha (DLA) system toward the quasar PSS J1443+2724. This absorber is remarkable for having one of the highest…

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…

By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…

Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…

An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…

The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…

First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…

Using first-principles density functional theory simulations, we have observed that the scandium decorated C$_{24}$ fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of -0.35 eV per H$_2$ and average…

This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…

The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…

Borophosphene is investigated for hydrogen storage by density functional theory calculations through Li, Na and Ca decoration. Decoration enhances the binding energy from -0.047 eV/H2 to -0.20 -- -0.42 eV/H2. PDOS and Bader charge analysis…