Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations (Articolo in rivista)

Type
Label
  • Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4804999 (literal)
Alternative label
  • Manh-Thuong Nguyen; Seriani, Nicola; Gebauer, Ralph (2013)
    Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Manh-Thuong Nguyen; Seriani, Nicola; Gebauer, Ralph (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 138 (literal)
Rivista
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  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 19 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Abdus Salam International Centre for Theoretical Physics; CNR IOM DEMOCRITOS Simulat Ctr (literal)
Titolo
  • Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations (literal)
Abstract
  • Adsorption and dissociation of water on different oxygen-and iron-terminated hematite(0001) surfaces at monolayer coverage have been studied by density-functional theory calculations, including a Hubbard-like+U correction. We considered six possible surface terminations, including four oxygen- and two iron-terminations. Binding energy of water on these terminations can be as large as 1.0 eV. On these terminations the energy barrier for the dissociation of the molecularly adsorbed water is less than 0.3 eV, and in few cases the dissociation is even spontaneous, i.e., without any detectable barrier. Our results thus suggest that water can be adsorbed on the alpha-Fe2O3(0001) surface dissociatively at room temperature, as previously found by experiment. This study also presents a very first theoretical insight into the adsorption and dissociation of water on all known terminations of the hematite(0001) surface. (C) 2013 AIP Publishing LLC. (literal)
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