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2 results

Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite
Sara Letardi, Massimo Celino, Fabrizio Cleri, Vittorio Rosato, Manuela Volpe
Journal: MRS Online Proceedings Library Archive / Volume 677 / 2001
Published online by Cambridge University Press: 21 March 2011, AA4.11
Print publication: 2001
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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.

Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite
Sara Letardi, Massimo Celino, Fabrizio Cleri, Vittorio Rosato, Manuela Volpe
Journal: MRS Online Proceedings Library Archive / Volume 677 / 2001
Published online by Cambridge University Press: 21 March 2011, AA4.7
Print publication: 2001
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View abstract

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 can be physisorbed between the graphite planes, but cannot diffuse across a graphitic plane.