On the mechanism of dehalogenation of methyl halides (Br and Cl) on Ag(111) and Au(111) surfaces: A DFT study

Karimadom, Basil Raju; Meyerstein, Dan; Mizrahi, Amir; Kornweitz, Haya

doi:10.1016/j.apsusc.2022.156059

Cited by 5 publications

(3 citation statements)

References 53 publications

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“…So, on Au(111) the hydrogen evolution is observed prior to that on Ag(111) surface. These results are in-line with recent studies 12,13,91 showing that co-adsorbed hydrogen atoms affect the activation energy barriers of the reactions even without interacting between the reactants on the surface. According to these observations, hydrogen atom adsorption is observed on Ag(111) and Au(111) surfaces at low coverage of hydrogen due to the large activation energy barriers for the H 2(aq) formation even though the desorption is thermodynamically favored.…”

Section: Hydrogen Evolutionsupporting

confidence: 93%

“…Recent studies have shown that the presence of co-adsorbed species and charge on metal surfaces affects the electronic structure of the metal and adsorption energies. 12,13,90,91 In this study, the hydrogen adsorption energies are calculated using the implicit solvation model, VASPsol, 77 to include the effect of the aqueous medium. In addition to that, a water molecule which is adsorbed through the oxygen atom on the atop site is added to the metal surface.…”

Section: Resultsmentioning

confidence: 99%

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Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast

Karimadom,

Sermiagin,

Meyerstein

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Hydrogen Evolutionsupporting

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast

Karimadom,

Sermiagin,

Meyerstein

et al. 2024

Phys. Chem. Chem. Phys.

Self Cite

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“…However, some scholars have claimed [18] that the underlying mechanism of gold collection in matte lies in the similar crystal structure and lattice parameters between gold and copper in the molten state, resulting in the formation of solid solutions or intermetallic compounds. Nevertheless, it should be noted that both atomic radii and lattice constants of Cu and Au are significantly different [19,20]. Moreover, the Cu 2 S in high-temperature molten matte exhibits a cubic structure, which is distinct from the face-centered cubic structure of gold, making it difficult for them to form solid solutions.…”

Section: Introductionmentioning

confidence: 99%

Effect of Vacancy, As, and Sb Dopants on the Gold-Capturing Ability of Cu2S during Gold Collection in Matte Processes

Huang,

Xiong,

Gan

2023

Molecules

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The technique of gold collection in matte can effectively improve the trapping efficiency of precious metals such as gold, silver, and platinum. However, the underlying mechanism of gold collection from high-temperature molten matte is complex and not well understood. In this work, the first-principle calculations were utilized to investigate the adsorption behavior of gold atoms on a Cu2S surface. The effects of vacancies and As and Sb doping on the gold-trapping ability of Cu2S were also explored, and the electronic properties of each adsorption system, including the charge density difference, density of states, and charge transfer, were systematically analyzed. The results show that the Cu-terminated Cu2S(111) surface has the lowest surface energy, and the Au atom is chemically adsorbed on the Cu2S(111) with an adsorption energy of −1.99 eV. The large adsorption strength is primarily ascribed to the strong hybridizations between Au-5d and Cu-3d orbitals. Additionally, the Cu vacancy can significantly weaken the adsorption strength of Cu2S(111) towards Au atoms, while the S vacancy can notably enhance it. Moreover, due to the formation of strong covalent As–Au/Sb–Au bonds, doping As and Sb into Cu2S(111) can enhance the gold-trapping capability of Cu2S, and the Sb doping exhibits superior effectiveness. Our studied results can provide theoretical guidance for improving the gold collection efficiency of Cu2S.

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Efficient Fabrication of Plasmonic Nanostructures Using Chloroform‐Mediated Heterogeneous Bonding

Noh,

Kim,

Kang

et al. 2024

Adv Funct Materials

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Plasmonic nanostructures (PNs) have transformed nanophotonics by offering control over electromagnetic waves. Although innovative structural designs have demonstrated PNs' potential, significant fabrication challenges, including the precise alignment of heterogeneous materials, remain. Using chloroform and pre‐UV exposure (PUVE) to enhance adhesion at the metal‐dielectric interface (MDI) addresses these challenges. PUVE preserves plasmon resonance in the MDI, ensuring high performance without compromising structural integrity. Through an annealing process, PUVE strengthens van der Waals bonds, ensuring chloroform molecules remain on the Ag surface during chloroform residue removal, allowing: i) stable preservation of the Ag thin film on the PNs during stripping; and ii) the formation of chloroform‐mediated heterogeneous bonding (CMHB) using energy supplied by UV‐nanoimprint lithography (UV‐NIL). This approach enables PNs' scalable fabrication with enhanced adhesion properties, while CMHB increases adhesion between the UV‐curable resin and Ag, offering scalability to large‐area applications with UV‐NIL. The structural morphology and chemical properties of the fabricated PNs are analyzed using scanning electron microscopy, atomic force microscopy, energy‐dispersive spectroscopy, and X‐ray photoelectron spectroscopy. These PNs demonstrate potential in CCD filters, enhancing optical signal amplification for real‐time imaging at the 785 nm band. This robust fabrication method advances PNs' performance and scalability, advancing nanophotonics and related applications.

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On the mechanism of dehalogenation of methyl halides (Br and Cl) on Ag(111) and Au(111) surfaces: A DFT study

Cited by 5 publications

References 53 publications

Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast

Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast

Effect of Vacancy, As, and Sb Dopants on the Gold-Capturing Ability of Cu2S during Gold Collection in Matte Processes

Efficient Fabrication of Plasmonic Nanostructures Using Chloroform‐Mediated Heterogeneous Bonding

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