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The nature of electrophilic oxygen: Insights from periodic density functional theory investigations

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dc.contributor.author Kenge, Nivedita
dc.contributor.author Pitale, Sameer
dc.contributor.author Joshi, Kavita
dc.date.accessioned 2023-01-02T09:45:31Z
dc.date.available 2023-01-02T09:45:31Z
dc.date.issued 2023-01-02
dc.identifier.citation Surface Science 679 (2019) 188-195. en
dc.identifier.uri http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/6183
dc.description.abstract Increasing demand of ethylene oxide and the cost of versatile chemical ethene has been a driving force for understanding mechanism of epoxidation to develop highly selective catalytic process. Direct epoxidation is a proposed mechanism which in theory provides 100% selectivity. A key aspect of this mechanism is an electrophilic oxygen (Oele) species forming on the Ag surface. In the past two and half decades, large number of theoretical and experimental investigations have tried to elucidate formation of Oele on Ag surface with little success. Equipped with this rich literature on Ag-O interactions, we investigate the same using periodic DFT calculations to further understand how silver surface and oxygen interact with each other from a chemical standpoint. Based on energetics, Löwdin charges, topologies and pdos data described in this study, we scrutinize the established notions of Oele. Our study provides no evidence in support of Oele being an atomic species nor a diatomic molecular species. In fact, a triatomic molecular species described in this work bears multiple signatures which are very convincing evidence for considering it as the most sought for electrophilic entity. en
dc.format.extent 8 p. en
dc.language.iso en_US en
dc.publisher Elsevier en
dc.subject Ethylene Oxide en
dc.subject Density Functional Theory en
dc.title The nature of electrophilic oxygen: Insights from periodic density functional theory investigations en
dc.type Article en
local.division.division Physical and Materials Chemistry Division en
dc.description.university -- en

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