First Principles predictions of Hydrogen Storage Materials

A grand challenge in materials technology is the development of materials capable of reversible storage of H$_{2}$ at ambient temperatures and pressures capable of mass densities greater than 6{\%} by weight. We report here the results of first principles calculations on several classes of materials including: \begin{itemize} \item Carbon-alkali based systems \item Metal oxide framework systems \item Metal alloy systems. \end{itemize} These simulations indicate that the DOE goals for 2010 are achievable in materials that could be manufactured today.