@article {45535,
	title = {Nature of electrophilic oxygen: insights from periodic density functional theory investigations},
	journal = {Surface Science},
	volume = {679},
	year = {2019},
	month = {JAN},
	pages = {188-195},
	type = {Article},
	abstract = {<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>},
	keywords = {Ag(100), DFT, Electrophilic, epoxidation, Nucleophilic oxygen},
	issn = {0039-6028},
	doi = {10.1016/j.susc.2018.09.009},
	author = {Kenge, Nivedita and Pitale, Sameer and Joshi, Kavita}
}
