Comparative analysis of reactant and product adsorption energies in the selective oxidative coupling of alcohols to esters on Au (111)

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dc.citation.epage1393en_US
dc.citation.issueNumber15-16en_US
dc.citation.spage1383en_US
dc.citation.volumeNumber59en_US
dc.contributor.authorŞenozan, S.en_US
dc.contributor.authorUstunel, H.en_US
dc.contributor.authorKaratok, M.en_US
dc.contributor.authorVovk, E. I.en_US
dc.contributor.authorShah, A. A.en_US
dc.contributor.authorOzensoy, E.en_US
dc.contributor.authorToffoli, D.en_US
dc.date.accessioned2018-04-12T10:56:49Z
dc.date.available2018-04-12T10:56:49Z
dc.date.issued2016en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractGold-based heterogeneous catalysts have attracted significant attention due to their selective partial oxidation capabilities, providing promising alternatives for the traditional industrial homogeneous catalysts. In the current study, the energetics of adsorption/desorption of alcohols (CH3OH/methanol, CH3CH2OH/ethanol, CH3CH2CH2OH/n-propanol) and esters (HCOOCH3/methyl formate, CH3COOCH3/methyl acetate, and CH3COOCH2CH3/ethyl acetate) on a planar Au(111) surface was investigated in conjunction with oxidative coupling reactions by means of temperature programmed desorption (TPD) and dispersion-corrected density functional theory (DFT) calculations. The results reveal a complex interplay between inter-molecular and surface-molecule interactions, both mediated by weak van der Waals forces, which dictates their relative stability on the gold surface. Both experimental and theoretical adsorption/desorption energies of the investigated esters are lower than those of the alcohols from which they originate through oxidative coupling reactions. This result can be interpreted as an important indication in favor of the selectivity of Au surfaces in alcohol oxidative coupling/partial oxidation reactions, allowing facile removal of partial oxidation products immediately after their generation preventing their complete oxidation to higher oxygenates.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T10:56:49Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2016en
dc.identifier.doi10.1007/s11244-016-0660-5en_US
dc.identifier.eissn1572-9028
dc.identifier.issn1022-5528
dc.identifier.urihttp://hdl.handle.net/11693/36896
dc.language.isoEnglishen_US
dc.publisherSpringeren_US
dc.relation.isversionofhttp://dx.doi.org/10.1007/s11244-016-0660-5en_US
dc.source.titleTopics in Catalysisen_US
dc.subjectAdsorption energyen_US
dc.subjectDensity functional theoryen_US
dc.subjectHeterogeneous catalysten_US
dc.subjectPartial oxidationen_US
dc.subjectVan der Waalsen_US
dc.subjectAlcoholsen_US
dc.titleComparative analysis of reactant and product adsorption energies in the selective oxidative coupling of alcohols to esters on Au (111)en_US
dc.typeArticleen_US

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