Quantum delocalization of hydrogen in the Li (sub 2) NH crystal

Article Abstract:

A study was made to prove that H atom in a unit cell of the Li2NH crystal shows remarkably strong quantum behavior, leading to the delocalization of H over six octahedral sites around each N by mapping out potential energy surfaces from density functional theory (DFT) and solving a protonic Schrodinger equation. The study proves that since the Li-N-H compounds are considered promising candidates for H-storage, understanding of these fundamental properties would be useful toward improving the performance of the material.

Analysis, Density functionals, Density functional theory, Schrodinger equation

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Modified lithium borohydrides for reversible hydrogen storage (2)

Article Abstract:

The efforts to destabilize lithium borohydride for reversible hydrogen storage are described by selecting different metals, metal hydrides, and metal chlorides and the assessing the probable destabilization agents for reducing dehydriding temperatures. It was found that LiB[H.sub.4] + 0.2Mg[Cl.sub.2] + 0.1Ti[Cl.sub.3] are the most efficient material as they start desorbing 5 wt% of hydrogen at 60 degree Celsius and also rehydrogenated to 4.5 wt% at 600 degree Celsius and 70 bar.

Boron & Compounds, Usage, Raman spectroscopy, Structure, Boron compounds, Report

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Altering hydrogen storage properties by hydride destabilization through alloy formation: LiH and MgH(sub 2) destabilized with Si

Article Abstract:

Alloying with Si is shown to destabilize the strongly bound hydrides LiH and MgH(sub 2). For the LiH/Si system, a Li(sub 2.35)Si alloy forms upon dehydrogenation, causing the equilibrium hydrogen pressure at 490 degree Celsius to increase from approximately 5 X 10(super -5) to 1 bar. Thermodynamic calculations indicated equilibrium pressures of 1 bar at approximately 20 degree Celsius and 100 bar at approximately 150 degree Celsius.

Silicon, Magnesium Compounds

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