Speaker
Paul Ryan
Description
Normal incidence X-ray standing waves (NIXSW) was used to directly determine the adsorption height of adsorbed H2O and OH on the α-Fe2O3(012)-(1x1) surface. The H2O and terminal OH both sit at the same adsorption height (1.45Å and 1.46Å respectively). The bridging OH is found sitting essentially in plane with a projected bulk surface (0.01Å) implying little surface relaxation.
This data corroborates our previous AFM study[Jakub 2019] and can be used to benchmark DFT calculations. The most appropriate functionals are those that produce little outward or inward surface relaxation and expensive Hybrid functionals are not necessarily suited for such systems. These findings are inline with our prior work[Meier 2018, Ryan 2020].
Author
Paul Ryan
Co-authors
Ali Rafsanjani-Abbasi
(TU Wien)
Chunlei Wang
(TU Wien)
Gareth Parkinson
(TU Wien)
Matthias Meier
(TU Wien)
Panukorn Sombut
(TU Wien)