Chemical conversions in catalytic partial oxidation processes of light hydrocarbons are responsible for the production of numerous industrial chemicals, plastics, and intermediates. These processes are relatively expensive to perform, and are typically operated at high thermodynamic inefficiency, so the development of novel, highly efficient catalysts would prove to be very cost-effective. Herein, we focused on surface catalytic mechanisms of the ethylene oxide (EO) formation process. Periodic plane-wave Density Functional Theory (DFT) methods were used to analyze related reaction mechanisms on the Ag(111) surface facet with low coverage. Energetic changes of related species and pathways were calculated. DFT analysis is discussed in the context of microkinetic modeling techniques which provide detailed information on surface coverage and gas-phase species concentrations as a function of reactor process conditions and feed ratios. Key surface species are identified to suggest the key factors for the selectivity during EO formation. Our results are consistent with previous kinetic modeling efforts in the literature which did not employ DFT analysis.<sup>1 </sup>Lastly, our study demonstrates how fundamental theoretical investigations and multi-scale modeling techniques are currently impacting the advancement of rational catalyst design in the light hydrocarbon processing industry.<br/><br/>

Rational catalyst design for partial oxidation of light hydrocarbons: Theoretical insights into selective ethylene oxide formation on Ag catalysts

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.