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Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…
We investigate the observability of hydrogen molecules in absorption. The absorption efficiency of the hydrogen molecules become comparable with or larger than that of the dust grains in the metal-poor condition expected in the early…
It is shown by computer simulations that superfluid {\it para}-hydrogen clusters of more than 22 molecules can be turned insulating and "solidlike" by the replacement of as few as one or two molecules, with ones of the heavier {\it…
Hydrogen plays an increasingly important role in green energy technologies. For instance, proton-conducting oxides with high performance for fuel cell components or electrolysers need to be developed. However, this requires a fundamental…
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…
The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…
In this study, a single-phase nanocrystalline Al-Cu-Fe-Ni-Cr high-entropy alloy (HEA) has been synthesized by mechanical alloying and comprehensively investigated for hydrogen storage responses evaluated in details. High-energy attritor…
The amount of deuterium relative to hydrogen (D/H) in clouds with close to primordial abundance seen at high redshift in the spectra of distant quasars currently provides the best estimate of the baryonic density of the Universe. The first…
This article presents a new experiment aiming at BEC of metastable helium atoms. It describes the design of a high flux discharge source of atoms and a robust laser system using a DBR diode coupled with a high power Yb doped fiber amplifier…
Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…
Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…
Today, fast-growing energy demands and fuel resource depletion are among the hottest concerning issues that treating our world. So, a huge need is felt to find efficient, affordable and eco-friendly energy storage and production systems.…
Based on the first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part…
Recent experimental reports on in-plane proton conduction in reduced graphene oxide (rGO) films open a new way for the design of proton exchange membrane essential in fuel cells and chemical filters. At high humidity condition, water…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
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…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
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 examine the reversible adsorption of hard spheres on a random site surface in which the adsorption sites are uniformly and randomly distributed on a plane. Each site can be occupied by one solute provided that the nearest occupied site…
CO2 is the third most abundant ice component found on dust grains in star-forming regions and a common ingredient of exoplanet atmospheres. Characterization of its adsorption properties on ices through the binding energy (BE) is essential…