mycoreobjectrosdok_disshab_0000001411rosdok_disshab_0000001411rosdokdisshabrosdok_derivate_00000288912023-08-08T10:06:11.045Z2015-08-06T11:21:09.111ZadministratoreditorDpublished1rosdok_derivate_0000028891truetruederivate_types:fulltextVolltextfulltextwf_edit_epub wf_register_epubstate:publishedstate:publishedveröffentlichtpublishedrosdok/id00001590833007491MODS updated during RosDok migration in June 2021DissertationHochschulschrift1075022177TaoWang1986-VerfasserInautAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsenProf. Dr.HaijunJiaoUniversität Rostock, Leibniz-Institut für KatalyseAkademischeR BetreuerIndgs136437524Prof. Dr.RalfLudwigUniversität Rostock, Institut für ChemieAkademischeR BetreuerIndgs2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg10.18453/rosdok_id00001590http://purl.uni-rostock.de/rosdok/id00001590urn:nbn:de:gbv:28-diss2015-0140-8540 ChemieMathematisch-Naturwissenschaftliche Fakultätfrei zugänglich (Open Access)Lizenz Metadaten: CC0Nutzungsrechte erteiltalle Rechte vorbehaltenUniversität RostockRostock2015monographic20152015Universitätsbibliothek RostockRostock20152015This thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities.theoretical calculationheterogeneous catylsiscoverage effectDFTUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00001590doctype:epubdoctype:epubDokumenttypDocument typedoctype:epub.dissertationdoctype:epub.dissertationDissertationdoctoral thesisdiniPublType:doctoralThesis diniPublType2022:PhDThesis XMetaDissPlusThesisLevel:thesis.doctoralinfo:eu-repo/semantics/doctoralThesisdocumentnatureOfContent:ppn_105825778natureOfContent:ppn_105825778HochschulschriftdiniPublType2022:DoctoralThesisdiniPublType2022:DoctoralThesisDissertation oder HabilitationDoctoral thesisDRIVERdiniPublType2022:PhDThesisdiniPublType2022:PhDThesisDissertationPhD thesisKDSF (Pu34)XMetaDissPlusThesisLevel:thesis.doctoralXMetaDissPlusThesisLevel:thesis.doctoralDoktorarbeitdoctoral thesisrfc5646:enrfc5646:enEnglischEnglishengengSDNB:540SDNB:540540 Chemie540 Chemistry & allied sciencesinstitution:unirostockinstitution:unirostockUniversität RostockUniversity of RostockUniversität RostockUniversität RostockUni.Rostockhttp://d-nb.info/gnd/38329-6institution:unirostock.mnfinstitution:unirostock.mnfMathematisch-Naturwissenschaftliche FakultätFaculty of Mathematics and Natural SciencesUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätMathematisch-Natur-<br />wissenschaftliche FakultätUni.Rostock.Fakultaet.MNFhttp://d-nb.info/gnd/2147083-2accesscondition:openaccessaccesscondition:openaccessfrei zugänglich (Open Access)open accesshttp://purl.org/coar/access_right/c_abf2OAfreeinfo:eu-repo/semantics/openAccess[DE-28]Open Access$gControlled Vocabulary for Access Rights$uhttp://purl.org/coar/access_right/c_abf2licenseinfo:metadatalicenseinfo:metadataLizenzen für Metadatenlicenseinfo:metadata.cc0licenseinfo:metadata.cc0Lizenz Metadaten: CC0license metadata: CC0/creativecommons/p/zero/1.0/88x31.pnghttps://creativecommons.org/publicdomain/zero/1.0/licenseinfo:depositlicenseinfo:depositVeröffentlichungsgenehmigungpermission to storelicenseinfo:deposit.rightsgrantedlicenseinfo:deposit.rightsgrantedNutzungsrechte erteiltrights grantedlicenseinfo:worklicenseinfo:workWerkworklicenseinfo:work.rightsreservedlicenseinfo:work.rightsreservedalle Rechte vorbehaltenall rights reserved/creativecommons/r/reserved/0.9/88x31.png[DE-28]Urheberrechtsschutz 1.0$gRights Statements$uhttp://rightsstatements.org/vocab/InC/1.0/http://rightsstatements.org/vocab/InC/1.0/http://rightsstatements.org/vocab/InC/1.0/About CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsgnd:1075022177gnd:136437524gnd:2147083-2gnd:1075022177gnd:136437524gnd:2147083-2rosdok_disshab_0000001411-d566447e39gnd:1075022177Tao WangTao Wangrosdok_disshab_0000001411-d566447e61Prof. Dr. Haijun JiaoProf. Dr. Haijun Jiaorosdok_disshab_0000001411-d566447e74gnd:136437524Prof. Dr. Ralf LudwigProf. Dr. Ralf Ludwigrosdok_disshab_0000001411-d566447e89gnd:2147083-2Universität Rostock Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätTao WangProf. Dr. Haijun JiaoProf. Dr. Ralf LudwigUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätTao WangProf. Dr. Haijun JiaoProf. Dr. Ralf LudwigUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätTao WangRostockUniversität Rostockepub.dissertation10.18453/rosdok_id00001590http://purl.uni-rostock.de/rosdok/id00001590urn:nbn:de:gbv:28-diss2015-0140-8theoretical calculationheterogeneous catylsiscoverage effectDFTThis thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities.20152015epub.dissertation1 Dissertation_Wang_2015.pdf 5409990 5cfc8d48f4dba89738340ce6a3a17b45 rosdok/id00001590833007491MODS updated during RosDok migration in June 2021DissertationHochschulschrift1075022177TaoWang1986-VerfasserInautAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsenProf. Dr.HaijunJiaoUniversität Rostock, Leibniz-Institut für KatalyseAkademischeR BetreuerIndgs136437524Prof. Dr.RalfLudwigUniversität Rostock, Institut für ChemieAkademischeR BetreuerIndgs2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg10.18453/rosdok_id00001590http://purl.uni-rostock.de/rosdok/id00001590urn:nbn:de:gbv:28-diss2015-0140-8540 ChemieMathematisch-Naturwissenschaftliche Fakultätfrei zugänglich (Open Access)Lizenz Metadaten: CC0Nutzungsrechte erteiltalle Rechte vorbehaltenUniversität RostockRostock2015monographic20152015Universitätsbibliothek RostockRostock20152015This thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities.theoretical calculationheterogeneous catylsiscoverage effectDFTUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00001590 2015-08-06T11:21:09.111Z 2023-08-08T10:06:11.045Z 2023-08-18T10:06:11.050Z editorD {"identifier":"rosdok/id00001590","type":"local_id","additional":"","service":"MCRLocalID","created":"2018-06-30T13:17:58.777Z"} {"identifier":"http://purl.uni-rostock.de/rosdok/id00001590","type":"purl","additional":"","service":"RosDokPURL","created":"2018-06-30T13:17:59.029Z","registered":"2018-06-30T13:17:59.029Z"} {"identifier":"10.18453/rosdok_id00001590","type":"doi","additional":"","service":"RosDokDOI","created":"2018-06-30T13:18:00.314Z","registered":"2018-06-30T13:18:00.314Z"} {"identifier":"urn:nbn:de:gbv:28-diss2015-0140-8","type":"dnbUrn","additional":"","service":"RosDokURN","created":"2018-06-30T13:17:58.783Z","registered":"2015-08-12T02:24:24.110Z"} administratorfulltextfile/rosdok_disshab_0000001411/rosdok_derivate_0000028891/Dissertation_Wang_2015.pdfAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsgnd:1075022177gnd:136437524gnd:2147083-2gnd:1075022177gnd:136437524gnd:2147083-2rosdok_disshab_0000001411-d566447e39gnd:1075022177Tao WangTao Wangrosdok_disshab_0000001411-d566447e61Prof. Dr. Haijun JiaoProf. Dr. Haijun Jiaorosdok_disshab_0000001411-d566447e74gnd:136437524Prof. Dr. Ralf LudwigProf. Dr. Ralf Ludwigrosdok_disshab_0000001411-d566447e89gnd:2147083-2Universität Rostock Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätTao WangProf. Dr. Haijun JiaoProf. Dr. Ralf LudwigUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätTao WangProf. Dr. Haijun JiaoProf. Dr. Ralf LudwigUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätTao WangRostockUniversität Rostockepub.dissertation10.18453/rosdok_id00001590http://purl.uni-rostock.de/rosdok/id00001590urn:nbn:de:gbv:28-diss2015-0140-8theoretical calculationheterogeneous catylsiscoverage effectDFTThis thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities.20152015[xslt]Saxonrosdok/id00001590https://purl.uni-rostock.de/rosdok/id0000159083300749110.18453/rosdok_id00001590urn:nbn:de:gbv:28-diss2015-0140-8Tao WangWang TaoAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of density : functional theory computation and Ab initio atomistic thermodynamicsDissertationdoctoral thesisUniversität Rostock, 2015This thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states…Tao WangAbout CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of densityfunctional theory computation and Ab initio atomistic thermodynamicsUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id000015901075022177TaoWang1986-VerfasserInautProf. Dr.HaijunJiaoUniversität Rostock, Leibniz-Institut für KatalyseAkademischeR BetreuerIndgs136437524Prof. Dr.RalfLudwigUniversität Rostock, Institut für ChemieAkademischeR BetreuerIndgs2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg[doi]10.18453/rosdok_id00001590[purl]http://purl.uni-rostock.de/rosdok/id00001590[urn]urn:nbn:de:gbv:28-diss2015-0140-8open_access20152015epoch:21th_centuryrfc5646:endoctype:epub.dissertationaccesscondition:openaccessSDNB:540institution:unirostock.mnfstate:published