Abstract
The stability of hydroxylated terminations of the 0001 surface of α-Fe2O3 (hematite) is investigated computationally using PBE + U calculations with dispersion corrections. Hydroxylated surfaces with low OH concentrations are found to be most stable in a range of the chemical potential of water of -0.95 eV > μH2O > -2.22 eV. These surfaces can be described as isolated Fe(OH)3 groups adsorbed on the dry hematite surface and are predicted to be the exposed termination of the 0001 surface in a wide range of relevant experimental conditions. Most investigated reduced surfaces, containing Fe in oxidation state +2, are only stable in a range of the chemical potential of oxygen μO < -2.44 eV, where bulk hematite is less than magnetite. The only reduced surface stable at a higher μO is derived from the most stable nonreduced hydroxylated surfaces by removing a single OH group per unit cell.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
