Executive Summary : | Objective: To account for the selectivity of industrial catalyst, it has been hypothesized that EtO is being formed through direct epoxidation wherein an electrophilic oxygen (Oele) species is formed on the promoted Ag surface under industrial reaction conditions. EtO is thus formed as a result of an electrophilic attack on ethylene through an addition reaction. Theoretically, such a mechanism has 100% selectivity for EtO and thus provides very lucrative basis for further improvement of industrial processes. In this project we aim at understanding the Ag-O interactions, role of sub-surface oxygen, nature of electrophilic as well as nucleophilic oxygen on Ag and promoted Ag surface and their contribution in the process of direct epoxidation by employing density functional theory based computation along with surface science techniques. Finally a reactive force field (ReaxFF) model will be built to bridge pressure and temperature gap Summary: To account for the selectivity of industrial catalyst, it has been hypothesized that EtO is being formed through direct epoxidation wherein an electrophilic oxygen (Oele) species is formed on the promoted Ag surface under industrial reaction conditions. EtO is thus formed as a result of an electrophilic attack on ethylene through an addition reaction. Theoretically, such a mechanism has 100% selectivity for EtO and thus provides very lucrative basis for further improvement of industrial processes. In this project we aim at understanding the Ag-O interactions, role of sub-surface oxygen, nature of electrophilic as well as nucleophilic oxygen on Ag and promoted Ag surface and their contribution in the process of direct epoxidation by employing density functional theory based computation along with surface science techniques. Finally a reactive force field (ReaxFF) model will be built to bridge pressure and temperature gap. |