Hydrogen dynamics in magnesium and graphite
Journal article, 2002

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 dffusion barriers for both chemisorbed and physisorbed hydrogen atoms to provide a detailed description of the important hydrogen dynamics.

Author

Niclas Jacobson

Chalmers, Applied Physics, Materials and Surface Theory

Bengt Tegner

Chalmers, Applied Physics, Materials and Surface Theory

Elsebeth Schröder

Chalmers, Applied Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Applied Physics, Materials and Surface Theory

Bengt Lundqvist

Chalmers, Applied Physics, Materials and Surface Theory

Computational Materials Science

Vol. 24 273-277

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Energy

Materials Science

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Condensed Matter Physics

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Created

10/8/2017