Related papers: Structure and Thermodynamics of the Mixed Alkali A…
We report on the hydrogen sorption investigation of the mixed alkali cluster intercalated fulleride series NaxLi6-xC60. These compounds are isostructural to Na6C60 and Li6C60 while the cubic lattice parameter is linearly dependent on x. The…
Alanates and boranates are studied intensively because of their potential use as hydrogen storage materials. In this paper we present a first-principles study of the electronic structure and the energetics of beryllium boranate, Be(BH4)2.…
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg(AlH4)2. Density functional theory…
Knowledge of the relative stabilities of alane (AlH3) complexes with electron donors is essential for identifying hydrogen storage materials for vehicular applications that can be regenerated by off-board methods; however, almost no…
New ternary Mg-Ni-Mn intermetallics have been successfully synthesized by High Energy Ball Milling (HEBM) and have been studied as possible materials for efficient hydrogen storage applications. The microstructures of the as-cast and milled…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
Organic superalkalis are carbon-based species possessing lower ionization energy than alkali atom. In the quest for new organic superalkalis, we study the MC6Li6 (M = Li, Na, and K) complexes and their cations by decorating…
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…
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…
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…
Metal hydrides (MH) are often preferred to absorb and desorb hydrogen at ambient temperature and pressure with a high volumetric density. These hydrogen storage alloys create promising prospects for hydrogen storage and can solve the…
We report a first-principles study of the energetics of hydrogen absorption and desorption (i.e. H-vacancy formation) on pure and Ti-doped sodium alanate (NaAlH4) surfaces. We find that the Ti atom facilitates the dissociation of H2…
Honeycomb layered oxides constitute an emerging class of materials that show interesting physicochemical and electrochemical properties. However, the development of these materials is still limited. Here, we report the combined use of…
Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…
First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The linear exp6 isotherm is presented as an approach to the thermodynamic properies of liquid alkali metals over the whole liquid range including metal-nonmetal transition. The exp6 pair interaction potential is applied to approach the…
The dynamics following the photoexcitation of Na and Li atoms located on the surface of helium nanodroplets has been investigated in a joint experimental and theoretical study. Photoelectron spectroscopy has revealed that excitation of the…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…