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[{"key": "dc.contributor.advisor", "value": "Honkala, Karoliina", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Salmela, Matti", "language": "", "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2020-01-22T13:20:15Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2020-01-22T13:20:15Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2020", "language": "", "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/67485", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Vesikaasureaktiossa vesi ja hiilimonoksidi reagoivat muodostaen vetykaasua ja hiilidioksidia. Sit\u00e4 k\u00e4ytet\u00e4\u00e4n yhdistettyn\u00e4 h\u00f6yryreformointiin tuottamaan puhdasta vetykaasua teollisuuden tarpeisiin. Reaktio vaatii tapahtuakseen katalyyttej\u00e4, jotka ovat yleens\u00e4 oksideilla tuettuja siirtym\u00e4metallinanopartikkeleita. Kehitt\u00e4m\u00e4ll\u00e4 tehokkaampia katalyyttej\u00e4 voidaan s\u00e4\u00e4st\u00e4\u00e4 materiaaleja ja energiaa. Uusia katalyyttej\u00e4 kehitt\u00e4ess\u00e4 on t\u00e4rke\u00e4\u00e4 tuntea, miss\u00e4 kohtaa katalyytti\u00e4 reaktio tapahtuu, mik\u00e4 on reaktiomekanismi ja mik\u00e4 rajoittaa reaktionopeutta. N\u00e4iden asioiden selvitt\u00e4miseen voidaan hy\u00f6dynt\u00e4\u00e4 laskennallisia menetelmi\u00e4.\n\nT\u00e4ss\u00e4 kandidaatintutkielmassa k\u00e4sitell\u00e4\u00e4n vesikaasureaktion laskennallista tutkimusta kupari- ja nikkelipinnoilla. Kupari ja nikkeli ovat edullisia materiaaleja, jotka ovat osoittaneet hyv\u00e4\u00e4 aktiivisuutta vesikaasureaktiossa ja reformoinnissa. Kuparipinnoilla reaktio etenee karboksyyliv\u00e4livaiheen kautta ja reaktionopeutta rajoittava askel on veden hajoaminen. Nikkelipinnoilla reaktiomekanismista ei ole yksimielisyytt\u00e4, vaan sek\u00e4 hiilimonoksidin suora hapetus, ett\u00e4 karboksyyliv\u00e4livaiheen kautta etenev\u00e4 mekanismi ovat mahdollisia. Nikkelipinnoilla reaktionopeutta rajoittaa hiilimonoksidin hapettuminen. \n\nTutkimusprojektissa tutkittiin hiilimonoksidipeiton vaikutusta vesikaasureaktion v\u00e4lituotteiden sitoutumiseen rodium(111)-pintaan k\u00e4ytt\u00e4en tiheysfunktionaaliteorialaskuja. Hiilimonoksidipeiton kasvattaminen heikent\u00e4\u00e4 kaikkien tutkittujen molekyylien ja atomien adsorptiota pintaan.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by Miia Hakanen (mihakane@jyu.fi) on 2020-01-22T13:20:15Z\nNo. of bitstreams: 0", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2020-01-22T13:20:15Z (GMT). No. of bitstreams: 0\n Previous issue date: 2020", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "38", "language": "", "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.language.iso", "value": "fin", "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": "vesikaasureaktio", "language": "", "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "rodium", "language": "", "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Vesikaasureaktion mallintaminen laskennallisin menetelmin kupari- ja nikkelipinnoilla", "language": "", "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "bachelor thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-202001221429", "language": "", "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Bachelor's thesis", "language": "en", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Kandidaatinty\u00f6", "language": "fi", "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": "Kemian laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Chemistry", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": "en", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Fysikaalinen kemia", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Physical Chemistry", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "yvv.contractresearch.funding", "value": "0", "language": "", "element": "contractresearch", "qualifier": "funding", "schema": "yvv"}, {"key": "dc.type.coar", "value": "http://purl.org/coar/resource_type/c_7a1f", "language": null, "element": "type", "qualifier": "coar", "schema": "dc"}, {"key": "dc.rights.accesslevel", "value": "openAccess", "language": null, "element": "rights", "qualifier": "accesslevel", "schema": "dc"}, {"key": "dc.type.publication", "value": "bachelorThesis", "language": null, "element": "type", "qualifier": "publication", "schema": "dc"}, {"key": "dc.subject.oppiainekoodi", "value": "4032", "language": "", "element": "subject", "qualifier": "oppiainekoodi", "schema": "dc"}, {"key": "dc.subject.yso", "value": "tiheysfunktionaaliteoria", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "laskennallinen kemia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "nikkeli", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "katalyysi", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "kupari", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "mallintaminen", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.rights.url", "value": "https://rightsstatements.org/page/InC/1.0/", "language": null, "element": "rights", "qualifier": "url", "schema": "dc"}]
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