Publication
Title
Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene
Author
Abstract
Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications.
Language
English
Source (journal)
The journal of physical chemistry : C : nanomaterials and interfaces. - Washington, D.C., 2007, currens
Publication
Washington, D.C. : 2010
ISSN
1932-7447 [print]
1932-7455 [online]
Volume/pages
114:34(2010), p. 14503-14509
ISI
000281129100027
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 10.11.2010
Last edited 24.05.2017
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