Open AccessIncipient adsorption of water and hydroxyl on hematite (0001) surface
Author(s) -
Tomasz Pabisiak,
A. Kiejna
Publication year - 2019
Publication title -
journal of physics communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.407
H-Index - 17
ISSN - 2399-6528
DOI - 10.1088/2399-6528/ab0fa7
Subject(s) - hematite , adsorption , molecule , van der waals force , chemistry , hydrogen bond , density functional theory , oxide , chemical physics , oxygen , inorganic chemistry , computational chemistry , mineralogy , organic chemistry
The adsorption of submonolayer coverages of water and hydroxyl molecules on hematite (0001) surface is investigated using density functional theory with Hubbard correction U (DFT+ U ). The effect of adsorption on the structural, energetic, and electronic properties of both iron and oxygen terminated hematite surfaces is examined. The influence of the van der Waals interactions on the adsorption binding energy and geometry is also considered. It is found that tilted orientations of molecules are energetically more favored than planar ones, because the hydrogen bond stabilizes molecules on the surface. Bonding of H 2 O is more than twice weaker than that of OH. For both molecules adsorption on the iron-rich termination is much stronger than on the oxygen-terminated surface. The differences in bonding properties of water and hydroxyl molecules to the hematite surfaces are explained by different character of the charge transfer in the molecule–oxide system.