Water adsorption on the stoichiometric and defected Fe(110) surfaces

作者：Ossowski Tomasz^*; Da Silva Juarez L F; Kiejna Adam

来源：Surface Science, 2018, 668: 144-149.

DOI：10.1016/j.susc.2017.10.030

• Iron (110) surface
• Vacancies
• Defects
• Water adsorption
• Van der Weals interaction
• Molecular water at the surface

The adsorption of water molecules on defect-free (called here as stoichiometric) and defected Fe(110) surfaces has been investigated using density functional theory (DFT) calculations. It is found that on the stoichiometric surface H2O molecules do not dissociate spontaneously and adsorbs flat on top of the surface Fe atom. By studying different orientations of the flat lying molecule in different adsorption sites it is found that some of them are degenerated in energy thus suggesting a possibility of molecule rotation around direction normal to the surface. At the vacancy defected surface the water molecule favors undercoordinated adsorption sites at or next to the vacancy edge not the ones in the stoichiometric region of the surface. Moreover, similarly to the stoichiometric surface, at defected one some different configurations are degenerated in energy, making possible molecules circling around the vacancy. The influence of the van der Waals interactions on the adsorption properties of the system is also considered and discussed.

• 出版日期2018-2