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 (O ele ) 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 O ele 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 O ele . Our study provides no evidence in support of O ele 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.

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