Related papers: Hydrogen atom/molecule adsorption on 2D metallic p…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…
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…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or…
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…
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…
In this work, we investigate the hydrogen-storage properties of Zr-decorated $\gamma$-graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict that each Zr atom decorated on graphyne sheet (2D) can…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…
Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoelectronics. Focusing on the photocatalytic properties of these…
Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
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…
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…
Adsorption of para-hydrogen films on Alkali metals substrates at low temperature is studied theoretically by means of Path Integral Monte Carlo simulations. Realistic potentials are utilized to model the interaction between two…
The global commitment to achieve net-zero has led to increasing investment towards the production and usage of green hydrogen (H2).However, the massive quantity needed to match future demand will require new storage facilities. Underground…