相关论文: Beryllium-dihydrogen complexes on nanostructures

We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. Using this method, we investigate the formation of molecule-helium complexes in buffer-gas cooling…

Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…

We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…

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…

Reversible hydrogen uptake and the metal/dielectric transition make the Mg/MgH$_2$ system a prime candidate for solid state hydrogen storage and dynamic plasmonics. However, high dehydrogenation temperatures and slow dehydrogenation hamper…

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…

Recent breakthroughs in vacancy-ordered double perovskite hydride materials have underscored their significant potential for integration into next-generation high-capacity hydrogen energy storage systems. We perform extensive first…

The low concentration of proton donors in alkaline HER, subsequently leading to the extra water adsorption and dissociation steps, identifies the value of active sites (edge and basal sites) and crystal phases in lowering the extra…

We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and…

Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…

The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the…

Helium atoms and hydrogen molecules can be strongly bound inside interstitial channels within bundles of carbon nanotubes. An exploration of the low energy and low temperature properties of He-3 atoms is presented here. Recent study of the…

Ab initio calculations predict that Be is a shallow acceptor in GaN. Its thermal ionization energy is 0.06 eV in wurtzite GaN; the level is valence resonant in the zincblende phase. Be incorporation is severely limited by the formation of…

We have developed a model for molecular hydrogen formation under astrophysically relevant conditions. This model takes fully into account the presence of both physisorbed and chemisorbed sites on the surface, allows quantum mechanical…

The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…

The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…

In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…

Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…

Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…

The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…