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.
|Publication status||Published - 2001|
|Event||Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales - , United States|
Duration: 1 Jan 2001 → …
|Conference||Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales|
|Period||1/1/01 → …|
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
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.