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

Sara Letardi, Massimo Celino, Fabrizio Cleri, Vittorio Rosato, Manuela Volpe

Research output: Contribution to conferencePaper

2 Citations (Scopus)

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.
Original languageEnglish
Publication statusPublished - 2001
EventAdvances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales - , United States
Duration: 1 Jan 2001 → …

Conference

ConferenceAdvances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales
CountryUnited States
Period1/1/01 → …

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All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Letardi, S., Celino, M., Cleri, F., Rosato, V., & Volpe, M. (2001). Ab-initio modelling of atomic and molecular hydrogen adsorption in graphite. Paper presented at Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales, United States.