Hydrogen Dynamics in Magnesium and Graphite
نویسندگان
چکیده
Magnesium, nanotubes, graphitic nanofibers, and graphite represent interesting opportunities for efficient hydrogen storage applications and motivate first-principle investigations of the hydrogen energetics and dynamics that describe such potential technological usage. We present spin-polarized electron-density calculations of adsorption energies and diffusion barriers for both chemisorbed and physisorbed hydrogen atoms to provide a detailed description of the important hydrogen dynamics.
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