Related papers: H4-Alkanes: A new class of hydrogen storage materi…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
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…
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…
Motivated by recent discovery of yttrium-based high-temperature ternary superconducting hydrides (e.g., CaYH$_{12}$, LaYH$_{12}$, and ScYH$_{6}$), we have employed evolutionary algorithm and first-principles calculations to comprehensively…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Recently, Liu et al. reported that Ti2CTx MXene have ultra-high hydrogen storage capacity (8.8 wt.%) at room temperature. For the purpose to clearly understand the hydrogen storage (H-storage), the composition of studied samples should be…
Methane is typically thought to be formed in the solid state on the surface of cold interstellar icy grain mantles via the successive atomic hydrogenation of a carbon atom. In the current work we investigate the potential role of molecular…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
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…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
Methane is one of the simplest stable molecules that is both abundant and widely distributed across space. It is thought to have partial origin from interstellar molecular clouds, which are near the beginning of the star formation cycle.…
Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition from fossil fuels to sources of clean energy because of its prominent advantages such as high energy density (142 MJ per kg), great variety of…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
The primary purpose of this paper is to stimulate theoretical predictions of how to retain metastably hydrogenous materials made at high pressure P on release to ambient. Ultracondensed metallic hydrogen has been made at 140 GPa at finite…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…
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…