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dc.contributor.advisorÇıracı, Salim
dc.contributor.authorÖztürk, Yavuz
dc.date.accessioned2016-07-01T10:59:44Z
dc.date.available2016-07-01T10:59:44Z
dc.date.issued2004
dc.identifier.urihttp://hdl.handle.net/11693/29442
dc.descriptionCataloged from PDF version of article.en_US
dc.description.abstractEarlier, it has been suggested that carbon nanotubes can provide high storage capacity and other physical properties suitable for the fuel cell technologies. In this thesis we have investigated adsorption, desorption and dissociation of hydrogen molecule on the surface of the zigzag (8,0) single-wall carbon nanotube (SWNT) by carrying out extensive first-principles pseudopotential plane wave calculations within the Density Functional Theory (DFT). We found that while H2 molecule cannot be bound to the surface of bare SWNT, an elastic radial deformation leading to the elliptical deformation of the circular cross-section renders the physisorption of the molecule possible. Coadsorption of Li atom on the SWNT makes the similar effect, and hence enhances the physisorption. That an adsorbed H2 can be desorbed upon releasing the elastic radial strain is extremely convenient for the storage. In addition to that, we found that a Pt atom coadsorbed on the SWNT can form a strong chemisorption bond with a H2 molecule. If a single H2 molecule engages in interactions with more than one coadsorbed Pt atom at its close proximity it dissociates into single H atoms, which, in turn, make Pt-H bonds. The interaction between H2 and coadsorbed Pd atom is similar to Pt, but it is weaker. We believe that these findings clarify earlier controversial results related to the storage of H2 in carbon nanotubes, and makes important contributions to fuel cell technology.en_US
dc.description.statementofresponsibilityÖztürk, Yavuzen_US
dc.format.extentxiii, 64 leavesen_US
dc.language.isoEnglishen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectab initioen_US
dc.subjectfuel cellen_US
dc.subjecthydrogen storageen_US
dc.subjectbindingen_US
dc.subjectadsorptionen_US
dc.subjectdensity functional theoryen_US
dc.subjectcarbon nanotubeen_US
dc.subjectfirst principlesen_US
dc.subject.lccTA455.C3 O98 2004en_US
dc.subject.lcshCarbon.en_US
dc.titleAdsorption and dissociation of hydrogen molecule on carbon nanotubesen_US
dc.typeThesisen_US
dc.departmentDepartment of Physicsen_US
dc.publisherBilkent Universityen_US
dc.description.degreeM.S.en_US
dc.identifier.itemidBILKUTUPB080059


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