Core electron level shifts in zirconium induced by vacancy, helium and hydrogen

Svyatkin, Leonid; Лопатина, О. В.; Chernov, I. P.; Koroteev, Yu. M.

doi:10.1016/j.commatsci.2018.06.034

Cited by 2 publications

(2 citation statements)

References 21 publications

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“…The optimal charge density can be used to understand the occupational behavior of H in metals [41,42]. H atom in Zr without impurity is shown to have an electron density of about 0.27 electrons Å −3 [43], which d (H-H) (in Å) is the distance between the two H atoms. One H atom is put at the tetra site (marked by the box) and the second H atom was placed at different nearby tetra positions (marked A to J according the relative position of the first tetra site H).…”

Section: Effect Of Impurities On H In Perfectmentioning

confidence: 99%

Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study

Feng¹,

Liu²,

Liu³

et al. 2020

Modelling Simul. Mater. Sci. Eng.

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Zirconium (Zr) alloys as cladding materials are widely used in fission reactors. The service life of Zr-based materials cladding is seriously affected by the hydrogen (H) behaviors; while the impurities (C, N and O) in Zr alloys have a great influence on the hydrogen behaviors. In this work, we have investigated the impurity–hydrogen interactions in hexagonal-closed packed Zr (hcp-Zr) by a first-principles approach. It was found that H atom tends to occupy tetrahedral interstitial position in perfect Zr and occupy octahedral interstitial position in Zr with vacancy, while the impurities tend to occupy octahedral interstitial positions in Zr both with and without vacancy. The impurities can trap H atoms. Four possible paths were studied for the diffusion of H atom in hcp-Zr, and it is found that the diffusion barriers of H varied with the presence of impurities.

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Section: Effect Of Impurities On H In Perfectmentioning

confidence: 99%

Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study

Feng¹,

Liu²,

Liu³

et al. 2020

Modelling Simul. Mater. Sci. Eng.

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“…The peaks were shifted to lower and higher binding energies for spent catalysts of 2 days and 14 days, which was caused by hydrogen dissolution. The formation of a Zr-H chemical bond substantially modifies the dependency of core-level changes on the distance between hydrogen and zirconium atoms [42]. In addition, the peak shift to higher binding energy suggests that zirconium's oxidation state has increased.…”

Section: Surface Composition (Xps)mentioning

confidence: 99%

The Activity and Stability of Promoted Cu/ZnO/Al2O3 Catalyst for CO2 Hydrogenation to Methanol

et al. 2023

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Cu/ZnO/Al2O3 catalyst with the addition of tri-promoters (Mn/Nb/Zr) was investigated with respect to their catalytic activity and stability in a prolonged reaction duration in methanol synthesis. Spent catalysts were characterized using N2 adsorption-desorption, FESEM/EDX, TEM, N2O chemisorption, and XPS for their physicochemical properties. The catalyst longevity study was evaluated at two days, seven days, and 14 days at 300 °C, 31.25 bar, 2160 mL/g.hr GHSV, and H2:CO2 at 10:1. The CO2 conversion and methanol yield decreased by about 5.7% and 7.7%, respectively, when the reaction duration was prolonged to 14 days. A slight reduction in catalytic activity under prolonged reaction duration was found due to thermal degradation.

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Core electron level shifts in zirconium induced by vacancy, helium and hydrogen

Cited by 2 publications

References 21 publications

Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study

Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study

The Activity and Stability of Promoted Cu/ZnO/Al2O3 Catalyst for CO2 Hydrogenation to Methanol

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