Fluorination of the Hydroxylated alpha-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study
- Fluorination of the hydroxylated alpha-Al2O3 (0001) surface is studied using periodic density functional theory calculations. On the basis of a hypothetical reaction substituting surface hydroxyl groups with fluorine atoms, we find surface fluorination to be strongly exergonic but kinetically hindered. Fluorinated surface areas turn out to be rather hydrophobic as compared to hydroxylated areas, suggesting fluorination as a potential route for tuning oxide surface properties such as hydrophilicity.
| Author details: | Jonas WirthGND, Julia Schacht, Peter SaalfrankORCiDGND, Beate PaulusORCiD |
|---|---|
| DOI: | https://doi.org/10.1021/acs.jpcc.5b10975 |
| ISSN: | 1932-7447 |
| Title of parent work (English): | The journal of physical chemistry : C, Nanomaterials and interfaces |
| Publisher: | American Chemical Society |
| Place of publishing: | Washington |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2016 |
| Publication year: | 2016 |
| Release date: | 2020/03/22 |
| Volume: | 120 |
| Number of pages: | 6 |
| First page: | 9713 |
| Last Page: | 9718 |
| Funding institution: | Deutsche Forschungsgemeinschaft through Collaborative Research Center [1109] |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
