First-Principles Study of Chlorine Adsorption on Clean Al(111)

Yamashita, Jun; Nunomura, Norio

doi:10.2320/matertrans.m2017101

Cited by 7 publications

(2 citation statements)

References 48 publications

(69 reference statements)

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“…The Adsorption Locator module, built-in Materials Studio 2017 25 , used Metropolis Monte Carlo simulations 26 to pinpoint the most stable arrangement of the adsorbates on the aluminum surface. The Al (111) surface is the most stable of the many aluminum surfaces 27 . Consequently, we decided to use it to model the adsorption behavior.…”

Section: Electrochemical Measurementsmentioning

confidence: 99%

The inhibitive action of 2-mercaptobenzothiazole on the porosity of corrosion film formed on aluminum and aluminum–titanium alloys in hydrochloric acid solution

El-Sayed

El‐Hendawy

El-Mahdy

et al. 2023

Sci Rep

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Abstract2-Mercaptobenzothiazole (2-MBT) in a solution of 0.5 M HCl is an effective corrosion inhibitor for aluminum and aluminum–titanium alloys. Tafel polarization and electrochemical impedance spectroscopy (EIS) were employed to assess this heterocyclic compound’s anticorrosive potential and complementary by scanning electron microscope (SEM) and calculating porosity percentage in the absence and presence of various inhibitor concentrations. Inhibition efficiency (IE%) was strongly related to concentration (10–6–10–3 M). Temperature’s effect on corrosion behavior was investigated. The data exhibited that the IE% decreases as the temperature increases. An increase in activation energy (Ea) with increasing the inhibitor concentration and the decrease in the IE% value of the mentioned compound with raising the temperature indicates that the inhibitor molecules are adsorbed physically on the surface. Thermodynamic activation parameters for Al and Al–Ti alloy dissolution in both 0.5 M HCl and the inhibited solution were calculated and discussed. According to Langmuir’s adsorption isotherm, the inhibitor molecules were adsorbed. The evaluated standard values of the enthalpy ($$\Delta {H}_{ads.}^{o})$$ Δ H a d s . o ) , entropy ($$\Delta {S}_{ads.}^{o})$$ Δ S a d s . o ) and free energy changes ($$\Delta {G}_{ads.}^{o})$$ Δ G a d s . o ) showed that $$\Delta {H}_{ads.}^{o}$$ Δ H a d s . o and $$\Delta {G}_{ads.}^{o}$$ Δ G a d s . o are negative, while $$\Delta {S}_{ads.}^{o}$$ Δ S a d s . o was positive. The formation of a protective layer adsorbed on the surfaces of the substrates was confirmed with the surface analysis (SEM). The porosity percentage is significantly reduced in the inhibitor presence and gradually decreased with increasing concentration. Furthermore, the density functional theory (DFT) and Monte Carlo (MC) simulations were employed to explain the variance in protecting the Al surface from corrosion. Interestingly, the theoretical findings align with their experimental counterparts. The planarity of 2-MBT and the presence of heteroatoms are the playmakers in the adsorption process.

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Section: Electrochemical Measurementsmentioning

confidence: 99%

The inhibitive action of 2-mercaptobenzothiazole on the porosity of corrosion film formed on aluminum and aluminum–titanium alloys in hydrochloric acid solution

El-Sayed

El‐Hendawy

El-Mahdy

et al. 2023

Sci Rep

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show abstract

“…In clarifying the pitting process of aluminum, Liu et al noted that surface aluminum atoms dissolved with forming AlCl 3 and Al 2 Cl 5 when the chlorine coverage increased [9]. In our previous work, we investigated structural, thermodynamic, and electronic property of chlorine atoms adsorbed on the Al(111) surface for various coverages [10].…”

Section: Introductionmentioning

confidence: 97%

First-Principles Study of Chlorine Adsorption on Clean Aluminum Surface

Yamashita

Nunomura

2018

MSF

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Using density functional theory (DFT) we investigated the adsorption of chlorine atom on aluminum surface in the orientations, (100), (110), and (111). The structural and thermodynamic properties of chlorine atoms adsorbed on the Al (100), Al (110), and Al (111) surface for chlorine coverages of 1/9, 1/4, 1/3, 1/2, 3/4, and 1 monolayer (ML) are calculated. The largest bond strength is observed for a top, fcc, and hcp mixed structure at 3/4 ML coverage on Al (111). Adsorption free energy analysis reveals that the chlorine coverage of 3/4 ML of Al (111) is the most thermodynamically stable over the widest range of chlorine chemical potential and 1 ML of Al (111) is thermodynamically unstable, whereas various chlorine coverages of Al (100) and Al (110) take stable phase for a range of chlorine chemical potential.

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Adsorption and Co‐adsorption of Chlorine and Water‐Chlorine Complexes on Au(111) Surfaces: First‐Principles DFT Study

et al. 2021

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The adsorption of atomic chlorine (Cl) on perfect Au(111) surfaces has been investigated by employing extensive density functional theory calculations, including the Cl coverage range from 1/9 to 1 monolayer (ML) and the effect of water on the Cl adsorption. The structural, energetic, and electronic properties are calculated and compared with previously reported experimental studies towards adsorption of Cl on metal surfaces. We found that there is a significant difference in energy and electronic structures for adsorption of Cl at the top site, compared with adsorption of Cl on other sites of the Au surface. Surface coverage lower than 1/3 ML is enough for the adsorption of Cl atoms at an fcc hollow site, whereas the Cl adopts a mixed adsorption sites at higher coverage reaching 3/4 ML. The negatively charged Cl À ion increase the work function of the Au(111) surface at all coverage, and the AuÀ Cl interaction is dominated by a strong coupling between the dband of Au and the p state of Cl atoms. The appearance of water molecules makes Cl more stable for adsorbing on the top site of Au ( 111) through hydrogen bonding interaction, and also promotes interfacial charge transfer between Cl and Au(111). We emphasize here is that the AuÀ Cl stretching vibrational frequency at the top site is similar to the observed values in the experiment, while the AuÀ Cl stretching frequency redshifts as the coverage increases for Cl adsorped at the fcc site. The presence of water would cause a significant redshift of the AuÀ Cl stretching vibrational frequency because of the stretched bond length and the decrease of the covalent bonding component. These changes motivate us to rethink of the AuÀ Cl vibration frequency and the corresponding interfacial structure.

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First-Principles Study of Chlorine Adsorption on Clean Al(111)

Cited by 7 publications

References 48 publications

The inhibitive action of 2-mercaptobenzothiazole on the porosity of corrosion film formed on aluminum and aluminum–titanium alloys in hydrochloric acid solution

The inhibitive action of 2-mercaptobenzothiazole on the porosity of corrosion film formed on aluminum and aluminum–titanium alloys in hydrochloric acid solution

First-Principles Study of Chlorine Adsorption on Clean Aluminum Surface

Adsorption and Co‐adsorption of Chlorine and Water‐Chlorine Complexes on Au(111) Surfaces: First‐Principles DFT Study

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