TY  - JOUR
A1  - Wirth, Jonas
A1  - Schacht, Julia
A1  - Saalfrank, Peter
A1  - Paulus, Beate
T1  - Fluorination of the Hydroxylated alpha-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study
JF  - The journal of physical chemistry : C, Nanomaterials and interfaces
N2  - 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.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jpcc.5b10975
SN  - 1932-7447
VL  - 120
SP  - 9713
EP  - 9718
PB  - American Chemical Society
CY  - Washington
ER  -