01957nas a2200229   4500008004100000022001400041245010000055210006900155260000800224300001200232490000800244520121400252653001201466653000801478653001801486653001601504653002401520100002001544700001901564700001801583856012601601       2019                        eng d  a0039-602800aNature of electrophilic oxygen: insights from periodic density functional theory investigations0 aNature of electrophilic oxygen insights from periodic density fu  cJAN  a188-1950 v6793 a<p>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, Lowdin 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.</p>10aAg(100)10aDFT10aElectrophilic10aepoxidation10aNucleophilic oxygen1 aKenge, Nivedita1 aPitale, Sameer1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/nature-electrophilic-oxygen-insights-periodic-density-functional-theory-investigations