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

Published online by Cambridge University Press:  21 March 2011

Sara Letardi ,
Massimo Celino ,
Fabrizio Cleri ,
Vittorio Rosato  and
Manuela Volpe
Sara Letardi
Affiliation:
Ente Nazionale per le Nuove Tecnologie, Energia e Ambiente (ENEA), Centro Ricerche Casaccia, HPCN Project, C.P. 2400, I-00100 Roma, Italy
Massimo Celino
Affiliation:
Ente Nazionale per le Nuove Tecnologie, Energia e Ambiente (ENEA), Centro Ricerche Casaccia, HPCN Project, C.P. 2400, I-00100 Roma, Italy Istituto Nazionale di Fisica della Materia (INFM), Unità di Ricerca Roma 1, Italy
Fabrizio Cleri
Affiliation:
Ente Nazionale per le Nuove Tecnologie, Energia e Ambiente (ENEA), Centro Ricerche Casaccia, Divisione Materiali, C.P. 2400, I-00100 Roma, Italy Istituto Nazionale di Fisica della Materia (INFM), Unità di Ricerca Roma 1, Italy
Vittorio Rosato
Affiliation:
Ente Nazionale per le Nuove Tecnologie, Energia e Ambiente (ENEA), Centro Ricerche Casaccia, HPCN Project, C.P. 2400, I-00100 Roma, Italy Istituto Nazionale di Fisica della Materia (INFM), Unità di Ricerca Roma 1, Italy
Manuela Volpe
Affiliation:
Ente Nazionale per le Nuove Tecnologie, Energia e Ambiente (ENEA), Centro Ricerche Casaccia, Divisione Materiali, C.P. 2400, I-00100 Roma, Italy Dipartimento Scienze e Tecnologie Chimiche, Università Tor Vergata, 00158 Roma, Italy
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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 is physisorbed between the graphite planes, but cannot diffuse across a graphitic plane.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA4.11
Copyright
Copyright © Materials Research Society 2001

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