<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kenge, Nivedita</style></author><author><style face="normal" font="default" size="100%">Pitale, Sameer</style></author><author><style face="normal" font="default" size="100%">Joshi, Kavita</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Nature of electrophilic oxygen: insights from periodic density functional theory investigations</style></title><secondary-title><style face="normal" font="default" size="100%">Surface Science</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Ag(100)</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">Electrophilic</style></keyword><keyword><style  face="normal" font="default" size="100%">epoxidation</style></keyword><keyword><style  face="normal" font="default" size="100%">Nucleophilic oxygen</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">679</style></volume><pages><style face="normal" font="default" size="100%">188-195</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.997</style></custom4></record></records></xml>