Photoemission study of the (2 × 2) structure formed by H2O adsorption on the Zr(0 0 0 1) surface

Dudr, V.; Šutara, F.; Škála, Tomáš; Vondráček, Martin; Tsud, Nataliya; Matolín, Vladimı́r; Cháb, V.

doi:10.1016/j.susc.2006.02.052

Cited by 3 publications

(2 citation statements)

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“…By assuming the attempt frequency 10 13 of the adsorbate, the energy barriers of these four dissociation paths correspond to temperature of about 36, 41, 101 and 144 K, respectively, suggesting that the dissociation can occur under room temperature on the H 2 O/Zr(0001) surface, especially for the path bri-z. This is in good accordance with the experimental observations that water can spontaneously dissociate on the Zr(0001) surface [16,17], but different from the dissociation of water on other transition metal surfaces such as Fe(100) [6], Rh(111) and Ni(111) [29], which need to overcome much higher barriers.…”

Section: Methodssupporting

confidence: 90%

“…Water is the main residual gas in the ultrahigh vacuum (UHV) vessels of the nuclear reactors, so it is highly meaningful to study the adsorption of water molecule at zirconium surfaces. The experimental investigations for the adsorption of water on Zr(0001) have been done with various techniques, including low-energy electron diffraction (LEED) [15,16] and photoemission spectroscopy [17]. Water was found to adsorb on the surface and autocatalytic decomposition took place, as a function of temperature (T ) (170 K < T < 573 K).…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and dissociation of H2O on Zr(0001) with density-functional theory studies

Wang

Zhang

et al. 2012

Journal of Nuclear Materials

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The adsorption and dissociation of isolated H 2 O molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same adsorption energy are identified as the locally stable states, i.e., the flat and upright configurations respectively. It is shown that the flat adsorption states on the top site are dominated by the 1b 1 -d band coupling, insensitive to the azimuthal orientation. The diffusion between adjacent top sites reveals that the water molecule is very mobile on the surface. For the upright configuration, we find that besides the contribution of the molecular orbitals 1b 1 and 3a 1 , the surface→water charge transfer occurring across the Fermi level also plays an important role. The dissociation of H 2 O is found to be very facile, especially for the upright configuration, in good accordance with the attainable experimental results. The present results afford to provide a guiding line for deeply understanding the water-induced surface corrosion of zirconium.

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Section: Methodssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Adsorption and dissociation of H2O on Zr(0001) with density-functional theory studies

Wang

Zhang

et al. 2012

Journal of Nuclear Materials

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Initial stages of Zr–Fe–Si alloy formation on Zr(0001) surface

et al. 2017

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Corrosion protection of zirconium surface based on Heusler alloy

Horáková

Cichoň

Lančok

et al. 2017

Pure and Applied Chemistry

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Fe and Si films were tested as corrosion protection layers for Zr in nuclear industry applications. Surface chemistry of Zr in dependence on the preparation conditions and layout of the films was complexly investigated by various spectroscopic and microscopic techniques. Corrosion experiments were carried out in autoclave conditions with in-situ Electrochemical Impedance Spectroscopy. A clean Zr surface is characteristic with disposition to disorder and rough morphology demonstrated in facets, steps or terraces. Upon deposition of Fe and Si atoms in amounts in the order of single monolayers and subsequent annealing at 400°C, the original (1×1) Zr surface structure rearranges into (2√3×2√3)R30°. Corrosion experiments show that a thicker Si overlayer successfully suppresses oxygen uptake of the underlying Zr material by forming a diffusion barrier. The barrier effect of the films was also confirmed for hydrogen.

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Photoemission study of the (2 × 2) structure formed by H2O adsorption on the Zr(0 0 0 1) surface

Cited by 3 publications

References 20 publications

Adsorption and dissociation of H2O on Zr(0001) with density-functional theory studies

Adsorption and dissociation of H2O on Zr(0001) with density-functional theory studies

Initial stages of Zr–Fe–Si alloy formation on Zr(0001) surface

Corrosion protection of zirconium surface based on Heusler alloy

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