Theoretical Study of Adsorption and Dehydrogenation of C₂H₄ on Cu(410)

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dc.contributor.authorSun, Yangyunli
dc.contributor.authorZhang, Shuo
dc.contributor.authorZhang, Wenhua
dc.contributor.authorLi, Zhenyu
dc.date.accessioned2020-11-05T01:00:09Z
dc.date.available2020-11-05T01:00:09Z
dc.date.issued2018
dc.date.updated2020-07-06T08:24:35Z
dc.description.abstractAdsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with first-principles calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable pi-bonded state instead of the previously proposed di-sigma-bonded state. Our vibrational frequencies calculations verify the pi-bonded adsorption at step sites at low coverage and low surface temperature and di-sigma-bonded ethylene on C-C dimer (C2H4-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C2H4-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.en_AU
dc.description.sponsorshipThis work is partially supported by the National Natural Science Foundation of China (No.21473167 and No.21173202) and the National Key Research and Development Program of China (No.2016YFA0200600), the Fundamental Research Funds for the Central Universities (WK3430000005), and China Scholarship Council (No.201706345015).en_AU
dc.format.mimetypeapplication/pdfen_AU
dc.identifier.issn1674-0068en_AU
dc.identifier.urihttp://hdl.handle.net/1885/214021
dc.language.isoen_AUen_AU
dc.provenancehttps://v2.sherpa.ac.uk/id/publication/11256..."The Published Version can be archived in an Institutional Repository" from SHERPA/RoMEO site (as at 5/11/2020).en_AU
dc.publisherAIP Publishing LLCen_AU
dc.rights© 2018 Chinese Physical Societyen_AU
dc.sourceChinese Journal of Chemical Physicsen_AU
dc.titleTheoretical Study of Adsorption and Dehydrogenation of C₂H₄ on Cu(410)en_AU
dc.typeJournal articleen_AU
dcterms.accessRightsOpen Accessen_AU
local.bibliographicCitation.issue4en_AU
local.bibliographicCitation.lastpage491en_AU
local.bibliographicCitation.startpage485en_AU
local.contributor.affiliationSun, Yangyunli, University of Science and Technology of Chinaen_AU
local.contributor.affiliationZhang, Shuo, University of Science and Technology of Chinaen_AU
local.contributor.affiliationZhang, Wenhua, College of Science, ANUen_AU
local.contributor.affiliationLi, Zhenyu, University of Science and Technology of Chinaen_AU
local.contributor.authoruidZhang, Wenhua, t1792en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030601 - Catalysis and Mechanisms of Reactionsen_AU
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciencesen_AU
local.identifier.ariespublicationu4485658xPUB1750en_AU
local.identifier.citationvolume31en_AU
local.identifier.doi10.1063/1674-0068/31/cjcp1805120en_AU
local.identifier.scopusID2-s2.0-85054091359
local.identifier.thomsonID000445660500015
local.publisher.urlhttp://scitation.aip.org/content/cps/journal/cjcpen_AU
local.type.statusPublished Versionen_AU

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