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Galaxy clusters are the most massive, gravitationally-bound structures in the Universe, emerging through hierarchical structure formation of large-scale dark matter and baryon overdensities. Early galaxy ``proto-clusters'' are believed to…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
Rare earth cerium oxide (ceria) nanoparticles are stabilized using end-functional phosphonated-PEG oligomers. The complexation process and structure of the resulting hybrid core-shell singlet nanocolloids are described, characterized and…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
The $1s^2->1s2p(^1P)$ excitation in confined and compressed helium atoms in either the bulk material or encapsulated in a bubble is shifted to energies higher than that in the free atom. For bulk helium, the energy shifts predicted from…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
Waste heat recovery in the energy intensive industry is one of the most important measures for the mitigation of climate change. The utilization of just a fraction of the theoretically available waste heat potential would lead to a…
We present constraints on the deuterium to hydrogen ratio (D/H) in the metal-poor gas cloud at redshift $z=0.701$ towards QSO 1718+4807. We use new Keck spectra in addition to Hubble Space Telescope (HST) and International Ultraviolet…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
Solid-state lithium-ion batteries (SSLIBs) are considered to be the new generation of devices for energy storage due to better performance and safety. Poly (ethylene oxide) (PEO) based material becomes one of the best candidate of solid…
Greenhouse gas emissions originating from fossil fuel combustion contribute significantly to global warming, and therefore the design of novel materials that efficiently capture CO$_2$ can play a crucial role in solving this challenge.…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
The z ~ 0.701 absorption system towards the QSO PG1718+4807 is the only example of a QSO absorption system which might have a deuterium/hydrogen ratio approximately ten times the value found towards other QSOs. We have obtained new STIS…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
This paper proposes a new optimization model and solution method for determining optimal locations and sizing of renewable energy sources and hydrogen storage in a power network. We obtain these strategic decisions based on the multi-period…
Hydrogen-based fuel cells are promising solutions for the efficient and clean delivery of electricity. Since hydrogen is an energy carrier, a key step for the development of a reliable hydrogen-based technology requires solving the issue of…