TY  - JOUR
A1  - Oncak, Milan
A1  - Wlodarczyk, Radoslaw
A1  - Sauer, Joachim
T1  - Hydration Structures of MgO, CaO, and SrO (001) Surfaces
JF  - The journal of physical chemistry : C, Nanomaterials and interfaces
N2  - Using density functional theory (PBE functional), we show that the degree of surface hydroxylation increases in the MgO, CaO, SrO series, accompanied by an increase in water adsorption energy. Already for water coverage of two monolayers, structures with dissolved M2+. ions are considerably more stable than the intact, nondissolved surface. The dissolved ions above the surface form different patterns including ordered ones (e.g., an infinite stripe) that are preferred for MgO(001) and CaO(001) and disordered ones that are favored for SrO(001). Contrary to previous assignments, an analysis of calculated X-ray photoelectron spectra shows that O(1s) signals arising from OH and H2O groups might coincide in the experimental spectrum.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jpcc.6b07434
SN  - 1932-7447
VL  - 120
SP  - 24762
EP  - 24769
PB  - American Chemical Society
CY  - Washington
ER  -