The electronic structure and phase diagram of chlorine adsorption on Mg (0001) surface

Duan, Yonghua; Zhou, Shenggang; Sun, Yu; Peng, Ming

doi:10.1016/j.commatsci.2013.11.064

Cited by 12 publications

(5 citation statements)

References 28 publications

(30 reference statements)

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“…For the calculation of the electron work function on the surface of pure Mg, the extended supercell is carried out according to the Mg single cell model, and the periodic repetitive slab laminar model in two dimensions is chosen. In this paper, the common low index crystal surfaces of (0001), , (11)(12)(13)(14)(15)(16)(17)(18)(19)(20), (2-1-10), (0-111), and (1-100) are selected to build 2 × 2 laminar symmetry models to eliminate dipole moment effects and ensure surface energy and electron work function convergence. The results of the calculation of the electron work function of the different crystalline surfaces of pure Mg are listed in table 2.…”

Section: Work Function and Surface Energy Of Pure Mgmentioning

confidence: 99%

“…The results of the calculation of the electron work function of the different crystalline surfaces of pure Mg are listed in table 2. The comparison results show that the surface energy of the (10-10), (11)(12)(13)(14)(15)(16)(17)(18)(19)(20), (2-1-10), (0-111), and (1-100) crystalline surfaces of pure Mg are larger than the (0001) crystalline surface, and the work function is smaller than that of the (0001) crystalline surface.…”

Section: Work Function and Surface Energy Of Pure Mgmentioning

confidence: 99%

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First-principles calculation and experimental study on the effect of rare earth Ce and Nd on the corrosion behavior of Mg alloys

Liu

Jia

et al. 2023

Mater. Res. Express

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Mg-0.3%Ce, Mg-0.3%Nd binary rare earth magnesium alloys were formed by adding 0.3ωt% Ce and Nd to pure magnesium, respectively. The second phase of the alloy was observed and analyzed using scanning electron microscopy (SEM) and energy spectrometry (EDS). Transmission electron microscopy (TEM) at high magnification was used to analyze the histomorphology, crystal structure, and dislocation relationships of the specimens in micro-regions. The relative potential difference between the rare earth phase and the matrix in the alloy was tested using the SKPFM module of the Scanning Probe Microscope (SPM). Electrochemical tests were carried out on the polarization curves and electrochemical impedance spectra of the rare-earth magnesium alloys using a German Zennium electrochemical workstation. The surface energy, work function, and binding energy of the two binary alloys were calculated using the first nature principle. The results show that the addition of the light rare-earth elements Ce and Nd increases the surface energy of the magnesium alloys and decreases the electron work function of the magnesium (0001) base surface and the binding energy of the second phase and the magnesium matrix, resulting in an unstable surface and easier corrosion.

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Section: Work Function and Surface Energy Of Pure Mgmentioning

confidence: 99%

Section: Work Function and Surface Energy Of Pure Mgmentioning

confidence: 99%

First-principles calculation and experimental study on the effect of rare earth Ce and Nd on the corrosion behavior of Mg alloys

Liu

Jia

et al. 2023

Mater. Res. Express

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“…The Perdew-Burke-Ernzerhof (PBE) functional with generalized gradient approximation (GGA) was utilized to explain the electronic exchange-correlation influence. The empirical correction in the Grimme scheme was utilized to describe van der Waals interactions [30,31]. The basis set was set as double numerical plus polarization (DNP).…”

Section: Dft Computationsmentioning

confidence: 99%

“…A smearing value of 5.0 × 10 −3 Ha to orbital occupation was used for all the computations to improve SCF convergence. The Mg (001) surface was used as a simplified model to analyze magnesium alloys [30,32]. To simulate the Mg surfaces, a 4 × 4 super cell including 128 Mg atoms was constructed.…”

Section: Dft Computationsmentioning

confidence: 99%

Insight into Anti-Corrosion Behavior and Mechanism of 8-Hydroxyquinoline Inhibitor on AZ91D Alloy in Different Concentrations of Sodium Chloride Solution

Wang,

et al. 2023

Coatings

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The inhibition behavior of the promising eco-friendly inhibitor 8-hydroxyquinoline (8HQ) in two concentrations of sodium chloride solution was studied by hydrogen evolution, scanning electron microscope (SEM), three-dimensional morphology, electrochemical testing, and computational calculations. The results indicated that the 8HQ inhibitor showed satisfactory inhibition effect due to its fast, excellent adsorption capacity and self-healing ability. The corrosion inhibition effect is related to the concentration of the inhibitor. There was a competitive adsorption relationship between 8HQ and [Cl−], and the adsorption morphology was obviously affected by the concentration of [Cl−]. At the lower concentration of NaCl solution, the adsorption of 8HQ was more orderly, faster, and the adsorption amount was larger, which led to the formation of a denser protective layer. Density functional theory (DFT) results showed that the most stable adsorption configuration of 8HQ was NO-Top. N and O atoms are the active sites, and there is a strong coupling between them and Mg atoms, which is consistent with the experimental results.

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“…Based on density of states analysis, they found the Cl-Ag interaction to be more consistent with an ionic rather than covalent bonding. Duan et al [41][42][43] investigated the interaction of fluorine, chlorine and bromine with Mg (0001) surface for different coverages. A systematic study of the structure and bonding of halogens on low-index transition metal surfaces was done by Migani and Illas [44].…”

Section: Introductionmentioning

confidence: 99%

First principles study of halogens adsorption on intermetallic surfaces

Zhu

Wang

2016

Applied Surface Science

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The electronic structure and phase diagram of chlorine adsorption on Mg (0001) surface

Cited by 12 publications

References 28 publications

First-principles calculation and experimental study on the effect of rare earth Ce and Nd on the corrosion behavior of Mg alloys

First-principles calculation and experimental study on the effect of rare earth Ce and Nd on the corrosion behavior of Mg alloys

Insight into Anti-Corrosion Behavior and Mechanism of 8-Hydroxyquinoline Inhibitor on AZ91D Alloy in Different Concentrations of Sodium Chloride Solution

First principles study of halogens adsorption on intermetallic surfaces

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