Understanding the heterogeneous kinetics of Al nanoparticles by simulations method

Trong, Dung Nguyen; Nguyen-Tri, Phuong

doi:10.1016/j.molstruc.2020.128498

“…Nowadays, metals, alloys in general and low carbon steel (LCS) in particular, are the most common material widely used in all areas of economic and social life. Metals such as Ni, 1 , 2 Fe, 3 − 5 Al, 6 , 7 and Ag; 8 alloys such as FeCoNi, 9 CuAu, 10 Fe 2 O 3 , 11 AgAu, 12 FeC, 13 AlNi, 14 AuCu, 15 NiCu, 16 − 18 and NiFe; 19 , 20 nonmetallic polymers; 21 , 22 and polymer–metals 23 have good properties such as durability, fire protection, and good electrical conductivity. When metal or nonmetallic dopants are introduced into polymers, their conductivity increases.…”

Section: Introductionmentioning

confidence: 99%

“…Nowadays, metals, alloys in general and low carbon steel (LCS) in particular, are the most common material widely used in all areas of economic and social life. Metals such as Ni, , Fe, − Al, , and Ag; alloys such as FeCoNi, CuAu, Fe 2 O 3 , AgAu, FeC, AlNi, AuCu, NiCu, − and NiFe; , nonmetallic polymers; , and polymer–metals have good properties such as durability, fire protection, and good electrical conductivity. When metal or nonmetallic dopants are introduced into polymers, their conductivity increases. − Their highest disadvantage is that they can oxidize or corrode when they are exposed to the environment as microbial corrosion in petroleum and industrial wastewater, , the biodegradation of hydrocarbons, and the methanol extract from marine algae inhibit the corrosion ability of steel in sodium chloride medium .…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Characterization of Polypyrrole Film Doped with Both Molybdate and Salicylate and Its Application in the Corrosion Protection for Low Carbon Steel

Trung

¹

,

Hùng

²

,

Khoe

³

et al. 2022

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Polypyrrole (PPy) films doped with molybdate and salicylate have been successfully electropolymerized on low carbon steel in aqueous solutions containing both molybdate and salicylate in a one-step process that did not require any pre-treatment of the steel substrate. Salicylate-doped PPy films were synthesized in the same way for comparison. The steel surface was rapidly inhibited and the PPy-based films were formed on it easily. The PPy-based films were characterized by Fourier transform infrared, scanning electron microscopy, energy dispersive X-ray, and thermal gravimetric analysis methods. The corrosion protection performance of the coatings was investigated with electrochemical impedance spectroscopy, open circuit potential (OCP), salt spray test, and Tafel polarization. It was found that in the presence of both molybdate and salicylate as dopants, the films on steel could present a better corrosion resistance than PPy film doped with only salicylate. The self-healing property of PPy-based films was observed on the OCP measurement with the fluctuation of rest potential. The salt spray test results showed that the PPy film doped with both salicylate and molybdate was more salt-resistant than the PPy film doped with only salicylate. The results suggest that the PPy coatings doped with both molybdate and salicylate are potential for application as metallic anti-corrosion coatings.

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“…In recent years, several researchers have used the Density Function Theory (DFT) method to study the structure, electronic structural properties, and transition temperature of conjugated polythiophene derivatives of optical active conjugate polymers [ 43–47 ]. Besides that, we have successfully studied the effects of temperature, pressure, atoms number, annealing time on the structure of Al metal [ 48 , 49 ], alloys AlNi [ 50 ], NiCu [ 51 ], FeNi [ 52 ], NiAu [ 53 ], polyethylene [ 54 ], electronic structure of AuCu [ 55 ] and polymers by using DFT method to control band gap by replacing doped -S atoms with -Se atoms [ 56 ] or replacing -H atoms with -CH 3 , -NH 2 , -NO 2 and -Cl [ 49 , 57–61 ] and 4 H-xiclopenta [2,1-b,3; 4-b′] or replacing dithiophene S-oxide with derivatives -O, -S, S = O, -BH 2 , -SiH 2 [ 47 , 62–64 ]. Recently, we have used the DFT method to study the effects of doped groups on the electrical structure and phase transition temperature of monothiophene C 13 H 8 OS-X (X = -H, -OH, -Br, -OC 2 H 5 , -OCH 3 ).…”

Section: Introductionmentioning

confidence: 99%

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Trung

¹

,

Duong

²

,

Van

³

et al. 2021

Designed Monomers and Polymers

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Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E g ) of C 13 H 8 OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant change as 1.316 Å to 1.514 Å for C-C, 1.211 Å for C-O, 1.077 Å to 1.105 Å for C-H; bond angle of round one changes from 118.883° to 121.107° for C-C-C, from 117.199° to 122.635° for H-C-C, from 119.554° to 123.147° for C-C-O and from 109.956° to 117.537° for C-C-H. When C13H8OS-X doped in the order of -Br, -Cu, -Kr, -Ge, -As, and -Fe then bond lengths, bond angles between atoms have a nearly constant value. Particularly for links C-X, there is a huge change in value, respectively 1.876, 1.909, 10.675, 2.025, 2.016, 2.014 Å; the total energy change from E tot = −121,794 eV to E tot = −202,859 eV, and the energy band gap decreases from E g = 2.001 eV to E g = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.

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“…The other five-membered ring molecules and ionization energies (IEs) and the heats of formation of thiophene were calculated and reached a high precision level of ab initio predictions [ 46 ]. Recently, the team members also studied the factors affecting the structural, mechanical, and magnetic properties of metal Fe [ 47 , 48 ], Al [ 49–51 ], Ni [ 52–54 ], Ag [ 55 ], alloys AlNi [ 56 ], NiCu [ 57 , 58 ], FeNi [ 59 , 60 ], AgAu [ 61 ], NiAu [ 62 ], and replace the H derivatives of poly C 13 H 8 OS-H with metal atoms Br, Cu, Kr, Ge, As, Fe [ 63 ] showed that the E g band gap decreased, leading to an increase in the conductivity. The obtained results will contribute to research to find materials new for application in the industrial age.…”

Section: Introductionmentioning

confidence: 99%

DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap

Quoc

¹

,

Ba

²

,

Thuy

³

et al. 2021

Designed Monomers and Polymers

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The content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C 11 H 7 NSX and R (R = H in P3, R = OCH 3 in P4, and R = Cl in P5) in C 18 H 9 ON 2 S 2 -R on structural features and band gaps of the polythiophenes containing benzo[ d ]thiazole and benzo[ d ]oxazole by the Density Function Theory (DFT) method/calculation. The structural features including the electronic structure lattice constant (a), shape, total energy (E tot ) per cell, and link length (r), are measured via band gap (E g ) prediction with the package of country density (PDOS) and total country density (DOS) of material studio software. The results obtained showed that the link angle and the link length between atoms were not changed significantly while the E tot was decreased from E tot = – 1904 eV (in P1) to E tot = – 2548 eV (in P2) when replacing O with S; and the E tot of P3 was decreased from E tot = – 3348 eV (in P3) when replacing OCH 3 , Cl on H of P3 corresponding to E tot = – 3575 eV (P4), – 4264 eV (P5). Similarly, when replacing O in P1 with – S to form P2, the E g of P1 was dropped from E g = 0.621 eV to E g = 0.239 eV for P2. The E g of P3, P4, and P5 is E g = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[ d ]thiazole was added in P1 (changing into P3), the E g was extremely strongly decreased, nearly 100 times (from E g = 0.621 eV to E g = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.

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Understanding the heterogeneous kinetics of Al nanoparticles by simulations method

Cited by 12 publications

References 95 publications

Synthesis and Characterization of Polypyrrole Film Doped with Both Molybdate and Salicylate and Its Application in the Corrosion Protection for Low Carbon Steel

Synthesis and Characterization of Polypyrrole Film Doped with Both Molybdate and Salicylate and Its Application in the Corrosion Protection for Low Carbon Steel

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap

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