Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage041406-4en_US
dc.citation.issueNumber4en_US
dc.citation.spage041406-1en_US
dc.citation.volumeNumber79en_US
dc.contributor.authorAtaca, C.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:05:45Z
dc.date.available2016-02-08T10:05:45Z
dc.date.issued2009en_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractBased on first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part of its 4s charge to the empty π∗ band of graphene. At the end the adsorbed Ca atom becomes positively charged and the semimetallic graphene changes into a metallic state. While each of the adsorbed Ca atoms forming the (4×4) pattern on the graphene can absorb up to five H2 molecules, hydrogen storage capacity can be increased to 8.4 wt % by adsorbing Ca to both sides of graphene and by increasing the coverage to form the (2×2) pattern. Clustering of Ca atoms is hindered by the repulsive Coulomb interaction between charged Ca atoms.en_US
dc.identifier.doi10.1103/PhysRevB.79.041406en_US
dc.identifier.issn2469-9969
dc.identifier.urihttp://hdl.handle.net/11693/22860
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.79.041406en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleHydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculationsen_US
dc.typeArticleen_US

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