Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 24, Issue 1-2, Pages 273-277Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0927-0256(02)00175-1
Keywords
hydrogen storage; graphite and magnesium hydrogen dynamics; first-principle calculations
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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. (C) 2002 Elsevier Science B.V. All rights reserved.
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