The electrical field as a novel switch for uptake/release of hydrogen storage in nitrogen doped graphene

Publisher:
RSC Publishing
Publication Type:
Journal Article
Citation:
Physical Chemistry Chemical Physics, 2012, 14 pp. 1463 - 1467
Issue Date:
2012-01
Full metadata record
Files in This Item:
Filename Description Size
Thumbnail2012007371OK.pdfPublished Version1.95 MB
Adobe PDF
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
Please use this identifier to cite or link to this item: