Physics – Condensed Matter – Materials Science
Scientific paper
2011-11-24
Physical Chemistry Chemical Physics 14, 1463 (2012)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1039/C1CP23153G
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
Ao Z. M.
Hernández-Nieves A. D.
Li Shiheng
Peeters François M.
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