A theoretical study of oxidation on copper (100) surface

dc.contributor.advisorHenkelman, Graemeen
dc.contributor.committeeMemberMakarov, Dmitrii E.en
dc.creatorYang, Sheng-Cheen
dc.date.accessioned2016-04-06T17:46:08Z
dc.date.accessioned2018-01-22T22:29:43Z
dc.date.available2016-04-06T17:46:08Z
dc.date.available2018-01-22T22:29:43Z
dc.date.issued2015-12en
dc.date.submittedDecember 2015
dc.date.updated2016-04-06T17:46:08Z
dc.description.abstractThe further oxidations to subsurface of the 0.5 ML oxygen coverage copper (100) surface and MRR surface were investigated by DFT calculations. The two possible pathways for continuous oxidation on MRR and the c(2x2) phase could be separated into three parts: the adsorption of oxygen molecule, the dissociation of oxygen molecule and the oxygen atoms diffusion into subsurface. The missing row of MRR can be regarded as an active site for the adsorption and dissociation of oxygen molecule. The overall energy barriers of the two pathways of MRR and the c(2x2) phase are 0.75 and 0.9 eV respectively, which indicates that MRR is more likely to be oxidized to the subsurface. The convex hull analysis agrees with the three relatively stable surfaces of early oxidation in the previous experiments and the convex hull analysis further indicated that a special unit in both MRR and MRR-like surface may be the key element to the stability.en
dc.description.departmentChemistryen
dc.format.mimetypeapplication/pdfen
dc.identifierdoi:10.15781/T24R31en
dc.identifier.urihttp://hdl.handle.net/2152/34142en
dc.language.isoenen
dc.subjectDFTen
dc.subjectCu(100) surfaceen
dc.subjectOxidationen
dc.subjectMRRen
dc.titleA theoretical study of oxidation on copper (100) surfaceen
dc.typeThesisen

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