<br/>Doping of gamma Alumina has been a common paradigm for tuning its electronic, mechanical and optical properties. Since phosphorous has multiple electronic states and provides a stable catalyst support by covalently binding to Alumina we aimed at determining the nature of the arrangement and local atom-level structure of P on gamma alumina. Density Functional Theory simulations based on plane waves and pseudopotentials were carried out on 72 doped alumina surface models (O and OH terminated structures). In this study, we focused on characterizing grain boundaries (e.g., as exemplified by the SEM images) as well as several P-O-P bonding motives. These new models include multiple P-atom concentrations so that the comparison with experiment is realistic. Results on an atomic-level understanding of the morphology and the structure-properties relationships of realistic models will be presented.<br/>

In-depth analysis of local atom-level structure on phosphorous doped gamma-alumina surfaces

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

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