Theoretical study of perfluorodecyltrimethoxysilane and polyethylene glycol adsorption/dissociation reactions on dry and hydrated Al2O3(0 0 0 1) surface

Ruan, Min; Xu, Junjie; Lu, Lanlan; Chen, Yue; Zuo, Xiaohua; Wang, Baoshan

doi:10.1016/j.comptc.2020.113027

Cited by 6 publications

(6 citation statements)

References 34 publications

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“…After further curing, a FAS-17 self-assembled molecular film will be formed on the substrate surface. Eventually, the substrate surface will be covered by a large number of CF 2 and CF 3 groups from FAS-17, which effectively reduces the surface energy. , Therefore, FAS-17 is an efficient and durable modifier.…”

Section: Resultsmentioning

confidence: 99%

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Wettability, Self-Cleaning Property, and Mechanical Durability of A390 Aluminum Alloy with the Major Effect of Si Phases

Liu

Wang

et al. 2022

Langmuir

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Si phases with specific shapes, including primary and eutectic Si phases, were etched on the surface of A390 Al alloy by chemical etching. Meanwhile, their effects on the wettability, self-cleaning properties, and mechanical durability of etched A390 aluminum alloy surfaces were investigated. The results showed that the surface etched for 5 min and modified by 1H,1H,2H,2Hperfluorodecyltrimethoxysilane (FAS-17) demonstrated a contact angle of 153.2 ± 1.4°and a sliding angle of 11.2 ± 1.6°. The theoretical contact angle calculated by constructing a wetting model of Si phases approximates the actual contact angle. Further experiments indicated that the etched surface acquired excellent self-cleaning properties. In addition, the exposed Si phases formed a strong support skeleton, which greatly improved the wear resistance of the hydrophobic surface.

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Section: Resultsmentioning

confidence: 99%

“…Eventually, the substrate surface will be covered by a large number of CF 2 and CF 3 groups from FAS-17, which effectively reduces the surface energy. 35,36 Therefore, FAS-17 is an efficient and durable modifier.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Wettability, Self-Cleaning Property, and Mechanical Durability of A390 Aluminum Alloy with the Major Effect of Si Phases

Liu

Wang

et al. 2022

Langmuir

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“…[44] In addition, to ensure the accuracy of the total energy calculation, a real space cut off of 4.2 Å were used. [45] In order to accelerate the periodic metal oxide SCF convergence, smearing was checked option and set to 0.005 Ha, [46] and the Brillouin k-point grid space was set to 1 × 1 × 1. [47] Furthermore, the dispersion force was treated using the DFT-D method by Grimme, [48] and frequency calculations were performed to ensure that the structure was a true local minimum.…”

Section: Computation Methodsmentioning

confidence: 99%

“…[49] In order to verify the accuracy of the selected parameters, the effects of different basis sets, k-points, cutoff radius, and vacuum layer thicknesses on the adsorption energy at the Al-1 site are compared. [50][51][52] It is found that with the parameters of DNP basis set, 1 × 1 × 1 k-point, 4.2 Å cutoff radius and 20 Å vacuum layer thickness, the accuracy is ensured while the computational cost was reduced, as shown in the Table S1.…”

Section: Computation Methodsmentioning

confidence: 99%

The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Yang

Wang

et al. 2023

ChemistrySelect

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Transition metal dichalcogenides (TMDC s ) films are potential two-dimensional materials for next-generation optoelectronic and electronic devices. Chemical Vapor Deposition, Atomic Layer Deposition, and Metal-Organic Chemical Vapor Deposition are usually used for the synthesis of the MoS 2 films by taking Mo(CO) 6 as precursors. However, the mechanism of adsorption and reaction of Mo(CO) 6 on the substrate at the molecular level are hardly to know only by the experiments. In this study, the detailed reactions of Mo(CO) 6 on α-Al 2 O 3 (0001) are investigated by density functional theory to demonstrate the growth mechanism of MoS 2. It is found that, Mo(CO) 6 could form a stable chemical bond with the Al-1 site on the surface, which has large adsorption energy and charge transfer. The decomposition of Mo(CO) 6 into Mo(CO) 3 exists in a clear order, with the top carbonyl composing firstly, follow by the two parallel carbonyls. In order to determine the stable model of Mo(CO) 3 , adsorption energy and DOS are analyzed. The E ad is À 5.65 eV and the 4d5 s orbitals of Mo atom overlap with the 2 s2p orbitals of O atom, indicating the new chemical bond is forming in 3O-Al-2 model. Finally, the LST/QST (Linear Synchronous Transit/Quadratic Synchronous Transit) method is used to search for transition states of Mo(CO) 3 sulfuration reactions with CH 3 S 2 CH 3 , H 2 S, and S 2 respectively. This paper provides a theoretical basis for the experimental preparation of MoS 2 and provides research ideas for the general synthesis of TMDCs.

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“…To date, formation mechanisms for various silanes on diverse substrates (e.g., Si, silica, mica, and alumina) have been studied extensively [ 18 , 19 , 20 , 23 , 34 , 45 , 46 , 47 ]. Thermal stability of various alkylsiloxane self-assembled monolayers on silica or SBA-15 surfaces was also investigated both in air and in vacuum [ 28 , 29 , 30 , 31 ].…”

Section: Introductionmentioning

confidence: 99%

Stability of Octadecyltrimethoxysilane-Based Coatings on Aluminum Alloy Surface

et al. 2022

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Long-term stability in contact with water of organosilane layers formed by octadecyltrimethoxysilane (ODTMS) on polished aluminum alloy (AA2024) through dip-coating was studied by combining SEM, water contact angle measurements, and X-ray photoelectron spectroscopy. Similar organosilane layers were formed on AA2024 coated with permanganate conversion coating, 1,2-bis(triethoxysilyl)ethane (BTSE) and hydrated SiOx as under-layers, after which their long-term durability was also tested. During immersion in water for about one month, all the samples exhibited a decrease in hydrophobicity, implying the prepared organosilane layer was not stable over time, gradually hydrolyzing and letting water interact with the underlying layer. In parallel, SEM images of one-layer samples taken after immersion showed clear signs of local electrochemical corrosion, while XPS analysis confirmed a loss of silicon from the surface layer. The highest stability over time was demonstrated by a one-layer sample prepared in an ethanol/water bath for 5 min and by a similar ODTMS layer prepared on hydrated MnOx as an under-layer.

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Theoretical study of perfluorodecyltrimethoxysilane and polyethylene glycol adsorption/dissociation reactions on dry and hydrated Al2O3(0 0 0 1) surface

Cited by 6 publications

References 34 publications

Wettability, Self-Cleaning Property, and Mechanical Durability of A390 Aluminum Alloy with the Major Effect of Si Phases

Wettability, Self-Cleaning Property, and Mechanical Durability of A390 Aluminum Alloy with the Major Effect of Si Phases

The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Stability of Octadecyltrimethoxysilane-Based Coatings on Aluminum Alloy Surface

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Theoretical study of perfluorodecyltrimethoxysilane and polyethylene glycol adsorption/dissociation reactions on dry and hydrated Al2O3(0 0 0 1) surface

Cited by 6 publications

References 34 publications

Wettability, Self-Cleaning Property, and Mechanical Durability of A390 Aluminum Alloy with the Major Effect of Si Phases

Wettability, Self-Cleaning Property, and Mechanical Durability of A390 Aluminum Alloy with the Major Effect of Si Phases

The Mechanism of Growing MoS2 via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Stability of Octadecyltrimethoxysilane-Based Coatings on Aluminum Alloy Surface

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The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study