Different coverages of fluorine adsorption on Mg (0001) surface

Duan, Yonghua; Sun, Yu; Zhou, Shenggang

doi:10.1016/j.commatsci.2013.02.013

Cited by 14 publications

(5 citation statements)

References 14 publications

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“…Compared with the adsorption of F [4], the adsorption energies of Cl atom in corresponding adsorption sites with the increasing coverage are smaller than that of F atom, indicating that the interaction between Cl and Mg atoms is weaker than the interaction between F and Mg atoms. It also reveals that the binding between F atom and Mg (0 0 0 1) surface is stronger than Cl atom.…”

Section: Adsorption Energymentioning

confidence: 57%

“…Chlorine adsorbs at the fcc hollow site on Au (1 1 1) surface with a vertical distance of 1.94 Å and a Cl-Au bond length is 2.56 Å [3]. In our previous investigation on F atom adsorption on Mg (0 0 0 1) surface, it is found that the hollow site is the energetically most favorable [4]. Many surface investigations have been devoted to halogen adsorption on metal (mainly for transition metal) surfaces in the past thirty years [5,6], but only a few adsorption geometries have been determined quantitatively so far [7][8][9]3], and to our knowledge, no atomistic first-principles calculations for chloride-magnesium system have been performed so far.…”

Section: Introductionmentioning

confidence: 97%

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

Duan¹,

Zhou²,

Sun³

et al. 2014

Computational Materials Science

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Section: Adsorption Energymentioning

confidence: 57%

Section: Introductionmentioning

confidence: 97%

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

Duan¹,

Zhou²,

Sun³

et al. 2014

Computational Materials Science

Self Cite

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“…However, the adsorption energy is all negative, indicating that the adsorption process is spontaneous. Generally speaking, the larger the adsorption energy, the more stable the adsorption system is [55]. It can be observed that the configuration of 8HQ changed greatly after adsorption, with the benzene and pyridine rings significantly deformed (Figure 12c).…”

Section: Quantum Chemical Calculationsmentioning

confidence: 96%

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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“…To elucidate the interaction between O atoms on the surface at high θ, the concept of indirect interaction energy (E ind ) was introduce. E ind at a specific θ was calculated as follows [28]:…”

Section: Adsorption Behavior Of O Atom On the Ti(0001) Surfacementioning

confidence: 99%

Influence of Ti Vacancy Defects on the Dissolution of O-Adsorbed Ti(0001) Surface: A First-Principles Study

Wang,

Xie,

Jing

et al. 2024

Metals

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To investigate the dissolution mechanism of Ti metal, ab initio calculations were conducted to observe the impact of Ti vacancy defects on the O-adsorbed Ti(0001) surface, focusing on the formation energies of Ti vacancy, geometric structures, and electronic structures. The surface structures subsequent to Ti dissolution were simulated by introducing a Ti cavity on both clean and O-adsorbed Ti(0001) surfaces. Our findings indicated that Ti vacancy formation energies and electrochemical dissolution potential on the O-adsorbed Ti(0001) surface surpassed those on the clean surface, and they increased with increasing O coverage. This suggested that O adsorption inhibited Ti dissolution and enhanced O atom interaction with the Ti surface as O coverage increased. Furthermore, at higher O coverage, Ti vacancies contributed to the strengthening of Ti-O bonds on the O-adsorbed Ti(0001) surface, indicating that Ti dissolution aided in stabilizing the Ti surface. The formation of Ti vacancies brought the atomic ratio of Ti to O on the Ti surface closer to that of TiO2, potentially explaining the increased stability of the structure with Ti vacancies.

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Different coverages of fluorine adsorption on Mg (0001) surface

Cited by 14 publications

References 14 publications

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

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

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

Influence of Ti Vacancy Defects on the Dissolution of O-Adsorbed Ti(0001) Surface: A First-Principles Study

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