Dissociative Adsorption and Aggregation of Water on the Fe(100) Surface: A DFT Study

@article{Freitas2012DissociativeAA,
  title={Dissociative Adsorption and Aggregation of Water on the Fe(100) Surface: A DFT Study},
  author={R. R. Q. Freitas and R. Rivelino and F. Mota and C. D. Castilho},
  journal={Journal of Physical Chemistry C},
  year={2012},
  volume={116},
  pages={20306-20314}
}
Aggregation, molecular adsorption, and dissociation of water on the Fe(100) surface were investigated using spin-polarized density functional calculations. The preferential sites for H2O, HO, O, and H were carefully investigated on this surface. Also, the dissociation of H2O into H + OH species, and further OH into O + H species, was examined. The charge transfer mechanism during these dissociation processes, as well as of small water aggregates at different orientations on the Fe(100) surface… Expand
Coverage dependent water dissociative adsorption on Fe(110) from DFT computation.
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