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[{"key": "dc.contributor.author", "value": "Nevalaita, Janne", "language": null, "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2011-12-07T14:31:15Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2011-12-07T14:31:15Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2011", "language": null, "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.other", "value": "oai:jykdok.linneanet.fi:1190333", "language": null, "element": "identifier", "qualifier": "other", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/37046", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Water dissociation and the energetics of the WGS reaction on a bulk\nMgO, an Ag supported MgO thin film and Au/MgO/Ag surfaces is\nstudied based on the density functional theory. The literature results for\nwater splitting on MgO and MgO/Ag surfaces with a step type defect are\nrepeated and further analysis on the origin of the energetically favored\ndissociative water adsorption are made. The reactivity towards water\ndissociation on the stepped MgO and MgO/Ag surfaces is attributed to\nfour contributing factors:\n 1. The change in the interlayer distance of the surface in dissociative\n adsorption is diminished on the stepped surfaces compared to the\n flat surfaces. On the flat surfaces the dissociative adsorption of\n water leads to an increased interlayer distance between the first\n and second MgO layer while the molecular adsorption does not\n change the distance.\n 2. A surface OH group is formed in the H adsorption. On the stepped\n surface the adsorbed OH and surface OH form aligned dipoles. On\n the flat surface the adsorbed OH and the surface OH group do not\n align.\n 3. The density difference analysis shows that the charge transfer in\n the co-adsorption of H and OH on the stepped MgO/Ag surface\n is mainly between the adsorbed H and OH. This leads to an at-\n tractive Coulomb interaction between the adsorbed species.\n 4. The p-band center of the edge O atoms show a strong shift towards\n the Fermi energy compared to the average surface O atoms. On\n the bulk MgO surfaces the p-band center of the O atom at the H\n adsorption site is shown to correlate with the H adsorption energy.\n Similar trend is seen in the MgO/Ag surfaces.\nThe energetics of a WGS reaction on a surface with large Au clusters\ndeposited on an Ag supported MgO thin film is studied. The large Au\ncluster is modeled with an Au stripe set with the periodic boundary\nconditions to produce similar distances between the Au atoms as for a\nlarge Au cluster. The Bader charges of the edge atoms of the Au stripe\nare similar to the charges for the edge atoms of a large Au cluster. Water\ndissociation at the edge of the Au stripe is not deemed probable due to\nthe weak binding of OH to the Au/MgO/Ag surface.", "language": null, "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted using Plone Publishing form by Janne Nevalaita (jamaneva) on 2011-12-07 14:31:11.635166. Form: Pro gradu -lomake (1 tekij\u00e4) (https://kirjasto.jyu.fi/julkaisut/julkaisulomakkeet/pro-gradu-lomake-1-tekijae). JyX data:", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by jyx lomake-julkaisija (jyx-julkaisija@noreply.fi) on 2011-12-07T14:31:15Z\nNo. of bitstreams: 2\nURN:NBN:fi:jyu-2011120711768.pdf: 19158203 bytes, checksum: 45567beaea30bf9955b4b38aec64fb1b (MD5)\nlicense.html: 5027 bytes, checksum: 9ceecf393ef3af3022eed88002c99c5e (MD5)", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2011-12-07T14:31:15Z (GMT). No. of bitstreams: 2\nURN:NBN:fi:jyu-2011120711768.pdf: 19158203 bytes, checksum: 45567beaea30bf9955b4b38aec64fb1b (MD5)\nlicense.html: 5027 bytes, checksum: 9ceecf393ef3af3022eed88002c99c5e (MD5)\n Previous issue date: 2011", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "70 sivua", "language": null, "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.format.mimetype", "value": "application/pdf", "language": null, "element": "format", "qualifier": "mimetype", "schema": "dc"}, {"key": "dc.language.iso", "value": "eng", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": "en", "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "DFT", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "water dissociation", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "water-gas shift", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "Au cluster", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "MgO surface", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "MgO thin film", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Water dissociation and water-gas shift energetics on MgO, MgO/Ag and Au/MgO/Ag surfaces", "language": null, "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "master thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-2011120711768", "language": null, "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.type.dcmitype", "value": "Text", "language": "en", "element": "type", "qualifier": "dcmitype", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Pro gradu -tutkielma", "language": "fi", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Master\u2019s thesis", "language": "en", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Matemaattis-luonnontieteellinen tiedekunta", "language": "fi", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Faculty of Sciences", "language": "en", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Fysiikan laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Physics", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": "en", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Fysiikka", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Physics", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.date.updated", "value": "2011-12-07T14:31:15Z", "language": null, "element": "date", "qualifier": "updated", "schema": "dc"}, {"key": "dc.type.coar", "value": "http://purl.org/coar/resource_type/c_bdcc", "language": 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