Please use this identifier to cite or link to this item: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/3492
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dc.contributor.authorChattaraj, Debabrataen_US
dc.contributor.authorKUMAR, NANDHAen_US
dc.contributor.authorGHOSH, PRASENJITen_US
dc.contributor.authorMajumder, Chiranjiben_US
dc.contributor.authorDashe, Smrutien_US
dc.date.accessioned2019-07-01T05:53:49Z
dc.date.available2019-07-01T05:53:49Z
dc.date.issued2017-11en_US
dc.identifier.citationApplied Surface Science, 422, 394-405.en_US
dc.identifier.issn0169-4332en_US
dc.identifier.urihttp://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/3492-
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2017.06.012en_US
dc.description.abstractWith increasing demand for hydrogen economy driven world, the fundamental research of hydrogen-metal interactions has gained momentum. In this work we report a systematic theoretical study of the stability of different surfaces of intermetallic ZrCo that is a possible candidate as a getter bed for tritium. Our first principles ab initio thermodynamic calculations predict that amongst the (100), (110) and (111) surfaces, the stoichiometric (110) surface is the most stable one over a wide range of Co chemical potential. We have also studied adsorption, dissociation and diffusion of hydrogen on the (110) surface. On the basis of total energy, it is seen that adsorption of molecular hydrogen (H2) on the surface is much weaker than atomic hydrogen. The H2 decomposition on ZrCo surface can easily take place and the dissociation barrier is calculated to be 0.70 eV. The strength of binding of H atom on the surface is more or less independent of surface coverage till 1.0 ML of H. The thermodynamic stability of atomic H adsorbed on the surface, in subsurface and bulk decreases from surface to bulk to subsurface. Though the H atoms are mobile on the surface, their diffusion to the subsurface involves a barrier of about 0.79 eV.en_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.subjectTritium getteren_US
dc.subjectDFTen_US
dc.subjectZrCoen_US
dc.subjectSurfaceen_US
dc.subjectHydrogen adsorptionen_US
dc.subjectDiffusionen_US
dc.subjectRationally improveen_US
dc.subject2017en_US
dc.titleAdsorption, dissociation and diffusion of hydrogen on the ZrCo surface and subsurface: A comprehensive study using first principles approachen_US
dc.typeArticleen_US
dc.contributor.departmentDept. of Physicsen_US
dc.identifier.sourcetitleApplied Surface Scienceen_US
dc.publication.originofpublisherForeignen_US
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