Structural stability of complex hydrides: LiBH4 revisited.

Comment on "Structural stability of complex hydrides: LiBH(4) revisited".

Destabilized LiBH4/MgH2 for reversible hydrogen storage

DOE and FreedomCAR technical targets of 6.0 and 9.0 wt.% are set forth capacities to realize a “holy grail” for hydrogen storage systems for 2010 and 2015 respectively. Alkali metal complex hydrides with high theoretical hydrogen capacity, for example: LiBH4 (18 wt.%), are being investigated for their properties to store large quantities of hydrogen. The catalytic doping of SiO2, seems to enhan...

First Principles Based Simulation of Hydrogen Interactions in Complex Hydrides, excerpt from DOE Hydrogen Program 2006 Progress Report

Project Scope Our goal is to develop a multiscale approach to model desorption and adsorption of hydrogen in complex metal hydrides. In this initial stage of the project, we started by using density-functional-theory quantum chemical calculations to study the structure of complex metal hydrides and the interactions of hydrogen with the metal atoms in these hydrides. We analyzed the crystal stru...

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

Anion substitution is at present one of the pathways to destabilize metal borohydrides for solid state hydrogen storage. In this work, a solid solution of LiBH4 and LiCl is studied by density functional theory (DFT) calculations, thermodynamic modeling, X-ray diffraction, and infrared spectroscopy. It is shown that Cl substitution has minor effects on thermodynamic stability of either the ortho...

A self-catalyzing hydrogen-storage material.

Conventional (e.g. MgH2) and complex hydrides (e.g. alanates, borohydrides, and amides) are the two primary classes of solid-state hydrogen-storage materials. Many of these “high-density” hydrides have the potential to store large amounts of hydrogen by weight (up to 18.5 wt% for LiBH4) and/or volume (up to 112 gL!1 for MgH2), values that are comparable to the hydrogen content of gasoline (15.8...