Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and ...

The accuracy of the recently developed correlation energy functional of Wilson and Levy is investigated. The correlation contributions to first ionization potentials of first-row atoms, hydrides and dimers, as well as the contributions to the dissociation energies of neutral and ionic hydrides and dimers are calculated and compared with experimental values. It is found that the functional devel...

Using gradient-corrected, full-potential, density-functional calculations, including structural relaxations, it is found that the metal hydrides RTInH1.333 (R=La, Ce, Pr, or Nd; T= Ni, Pd, or Pt) possess unusually short H-H separations. The most extreme value (1.454 A) ever obtained for metal hydrides occurs for LaPtInH1.333. This finding violates the empirical rule for metal hydrides, which st...

With the motivation of discovering high-temperature superconductors, evolutionary algorithm USPEX is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH4, new hydrides SnH8, SnH12 and SnH14 are found to be thermodynamically stable at high pressure. Dynamical stability and superconductivity of tin hydrides are systematically investigated. I4m2-SnH8,...

A solar energy storage system based on metal hydrides was proposed in this paper. The numerical simulation of processes of energy storage and thermal release were carried out. The dynamic behavior of heat and mass transfer in the metal hydride energy system were reported. Some factors which influence the whole system performance were discussed. The paper also made an economic analysis of the sy...

The goal of finding efficient and safe hydrogen storage material motivated researchers to develop several materials fulfil the demand U.S. Department Energy (DOE). In past few years, metal hydrides, complex hydrides such as borohydrides alanates, have been researched found due their high gravimetric volumetric density. However, development these is still limited by thermodynamic stability slugg...

Though numerous catalysts for the dehydrogenation of ammonia borane (AB) are known, those that release >2 equiv of H2 are uncommon. Herein, we report the synthesis of Mo complexes supported by a para-terphenyl diphosphine ligand, 1, displaying metal-arene interactions. Both a Mo(0) N2 complex, 5, and a Mo(II) bis(acetonitrile) complex, 4, exhibit high levels of AB dehydrogenation, releasing ove...

A new class of binary iridium hydrides (IrxHy) is investigated in the 1 atm to 125 GPa pressure range at the ab initio level, using DFT. Upon compression a number of hydrides are predicted to stabilize in the excess hydrogen environment. Static stabilization pressure is calculated to be ∼14 and ∼5 GPa at which a dihydride (Ibam, Z = 2) and a trihydride (P63mc, Z = 2) stabilize thermodynamically...