The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene
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...
| Autores: | , , , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2012 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositório: | CONICET Digital (CONICET) |
| Idioma: | inglês |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/11259 |
| Acesso em linha: | http://hdl.handle.net/11336/11259 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Graphene Ab Initio Diffusion https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Resumo: | 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. |
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