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- W2510181173 abstract "Water dissociative adsorption on the clean and O-precovered Fe(111) surfaces at different coverage have been studied using the density functional theory method (GGA-PBE) and ab initio atomistic thermodynamics. On the clean p(3 × 3) Fe(111) surface, surface H, O, OH, and H2O species can migrate easily. Considering adsorption and H-bonding, the adsorbed H2O molecules can be dispersed or aggregated in close energies at low coverage, while in different aggregations at high coverage, indicating that the adsorbed H2O molecules might not have defined structures, as observed experimentally. On the O-precovered surface (nO = 1–8), the first dissociation step, nO + H2O = (n – 1)O + 2OH, has a very low barrier and is reversible; and the barriers of the sequential OH dissociation steps, (n – 1)O + 2OH = nO + H + OH and nO + H + OH = (n + 1)O + 2H, are close (0.9–1.2 eV). All of these barriers are coverage independent. For OH and H adsorption at 1/3 ML coverage, surface OH forms a trimer (OH)3 unit, and surface O forms a regular linear pattern. At one ML coverage, there are three dispersed (OH)3 units for OH adsorption and three well-ordered parallel lines for O adsorption. The average adsorption energies for OH and O adsorption are coverage independent. Desorption temperatures of H2O and H2 under ultrahigh vacuum conditions are computed. Systematic comparison among the Fe(110), Fe(100), and Fe(111) surfaces reveal their intrinsic differences in water dissociative adsorption and provide a basic understanding of water-involved reactions catalyzed by iron and interaction mechanisms of water interaction with metal surfaces." @default.
- W2510181173 created "2016-09-16" @default.
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- W2510181173 date "2015-05-11" @default.
- W2510181173 modified "2023-10-17" @default.
- W2510181173 title "Coverage Dependent Water Dissociative Adsorption on the Clean and O-Precovered Fe(111) Surfaces" @default.
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- W2510181173 doi "https://doi.org/10.1021/acs.jpcc.5b02297" @default.
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