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Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite

  • Sara Letardi (a1), Massimo Celino (a1) (a2), Fabrizio Cleri (a3) (a2), Vittorio Rosato (a1) (a2) and Manuela Volpe (a3) (a4)...


Ab-initio electronic structure calculations have been used to evaluate the binding energy of atomic and molecular hydrogen to graphite lattice defects. Results show that graphite defects (Stone- Wales, vacancy) are preferred binding sites with respect to regular lattice sites. We find that molecular hydrogen is physisorbed between the graphite planes, but cannot diffuse across a graphitic plane.



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