Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study

Shin, Kihyun; Kim, Da Hye; Yeo, Sang Chul; Lee, Hyuck Mo

doi:10.1016/j.cattod.2011.09.022

Cited by 117 publications

(72 citation statements)

References 44 publications

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“…For example, AgCo nanoalloys have been employed in the oxygen reduction in alkaline media 37 , and AgCu clusters are proposed as more efficient catalysts than the corresponding pure clusters for oxygen reduction reactions 33 . AgCu nanoalloys find application in the fabrication of Pb-free solder interconnects, that can melt at low temperatures 38 .…”

Section: Introductionmentioning

confidence: 99%

Morphological instability of core-shell metallic nanoparticles

Bochicchio¹,

Ferrando²

2013

Phys. Rev. B

217

209

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Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism and biomedicine. Despite wide interest in applications, the physical factors stabilizing the structures of these nanoparticles are still unclear to a great extent, especially for what concerns the relationship between geometric structure and chemical ordering pattern. Here global-optimization searches are performed in order to single out the most stable chemical ordering patterns corresponding to the most important geometric structures, for a series of weakly miscible systems, including AgCu, AgNi, AgCo and AuCo. The calculations show that (i) the overall geometric structure of the nanoalloy and the shape and placement of its inner core are strictly correlated; (ii) centered cores can be obtained in icosahedral nanoparticles but not in crystalline or decahedral ones, in which asymmetric quasi-Janus morphologies form; (iii) in icosahedral nanoparticles, when the core exceeds a critical size, a new type of morphological instability develops, making the core asymmetric and extending it towards the nanoparticle surface; (iv) multi-center patterns can be obtained in polyicosahedral nanoalloys.Analogies and differences between the instability of the core in icosahedral nanoalloys and the StranskiKrastanov instability occurring in thin-film growth are discussed. All these issues are crucial for designing strategies to achieve effective coatings of the cores.a Corresponding author,

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Section: Introductionmentioning

confidence: 99%

Morphological instability of core-shell metallic nanoparticles

Bochicchio¹,

Ferrando²

2013

Phys. Rev. B

217

209

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“…AgNO 3 and Cu(NO 3 ) 2 were of analytical grade purchased from Merck Malaysia. Ag and Cu standards for AAS were purchased from Sigma-Aldrich Malaysia.…”

Section: Methodsmentioning

confidence: 99%

“…Combination of Ag and Cu nanoparticles is one of the alternatives to overcome those limitations. Shin et al [3] observed that AgCu nanoparticles exhibit enhanced structural stability compared to Ag or Cu nanoparticles. Valodkar et al [4] found that AgCu nanoparticles have effective antibacterial activity against Escherichia coli and Staphylococcus aureus, while Li et al [5] reported that AgCu nanoparticles successfully improved the electrical migration of ink in printing conductive lines.…”

Section: Introductionmentioning

confidence: 99%

Green Synthesis of Ag, Cu and AgCu Nanoparticles using Palm Leaves Extract as the Reducing and Stabilizing Agents

Mohamad

Arham

Junaidah

et al. 2018

IOP Conf. Ser.: Mater. Sci. Eng.

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“…Au13 and Ag13 cluster (magic number) were optimized using B3LYP method and LaNL2DZ basis set using Gaussian program [25,26]. Optimized structure of Ag13 and Au13 has been shown in Figure 1(a) and (b) respectively.…”

Section: Geometry Optimization and Mulliken Charge Distributionmentioning

confidence: 99%

Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p- Nitrophenol Reduction: A DFT

Shukla¹,

Sinha²

2018

Density Functional Calculations - Recent Progresses of Theory and Application

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Systematic DFT calculations on poly(N-vinyl-2-pyrrolidone) (PVP) stabilization of Ag13 cluster have shown that the former acts not only as a stabilizer but also plays an important role in activating the Ag catalyst by supplying extra electrons to it through its oxygen atoms. Natural Bonding Orbital (NBO) calculations show that weak back donation of electrons from M(dπ) orbital of Ag to antibonding σ* of one of the N-O bond, facilitates the formation of the nitroso intermediate. Vibrational frequency calculation of PNP association with Ag13-2PVP cluster carried out to understand the extent and the nature of this interaction better. Red shift in the frequencies is result of strong interaction with that of silver cluster present in Ag13-2PVP-PNP model.

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Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study

Cited by 117 publications

References 44 publications

Morphological instability of core-shell metallic nanoparticles

Morphological instability of core-shell metallic nanoparticles

Green Synthesis of Ag, Cu and AgCu Nanoparticles using Palm Leaves Extract as the Reducing and Stabilizing Agents

Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p- Nitrophenol Reduction: A DFT

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