Geometrical structures of trimetallic Ag–Pd–Pt and Au–Pd–Pt clusters up to 147 atoms

Du, Rongbin; Xu, Yan; Wu, Xia; Liu, Tao

doi:10.1007/s11224-018-1211-4

Cited by 11 publications

(5 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In order to better discuss about the atomic mixing degree of different type atoms in Pd-Ag-Pt nanoalloys, the order parameter (R A ) [40] is adopted. R A can be defined by the average distance of a type of atoms from the center of a cluster, i.e.,…”

Section: Resultsmentioning

confidence: 99%

“…However, the DFT analysis is also found in close competition for Pd 20 Ag 12 Pt 6 as the reoptimization structure obtained at Gupta level is only 0.001-eV higher in energy. According to these results, it seems that the chemical orderings which correspond to Gupta level minima are energetically favorable for both Pd 18 Ag 14 Pt 6 and Pd 20 Ag 12 Pt 6 nanoalloys.In order to better discuss about the atomic mixing degree of different type atoms in Pd-Ag-Pt nanoalloys, the order parameter (R A )[40] is adopted. R A can be defined by the average distance of a type of atoms from the center of a cluster, i.e.,…”

mentioning

confidence: 99%

See 1 more Smart Citation

A theoretical study on chemical ordering of 38-atom trimetallic Pd–Ag–Pt nanoalloys

Taran¹,

Garip²,

Arslan³

2020

Chinese Phys. B

View full text Add to dashboard Cite

In this study, truncated octahedron (TO) structure is selected for further analysis and we focus on 38-atom Pd–Pt–Ag trimetallic nanoalloys. The best chemical ordering structures of Pd n Ag32 – n Pt6 trimetallic nanoalloys are obtained at Gupta level. The structures with the lowest energy at Gupta level are then re-optimized by density functional theory (DFT) relaxations and DFT results confirm the Gupta level calculations with small shifts on bond lengths indicating TO structure is favorable for 38-atom of Pd n Ag32 – n Pt6 trimetallic nanoalloys. The DFT excess energy analysis shows that Pd8Ag24Pt6 composition has the lowest excess energy value in common with excess energy analysis at Gupta level. In Pd8Ag24Pt6 composition, eight Pd atoms are central sites of 8 (111) hexagonal facets of TO, 24 Ag atoms locate on surface, and 6 Pt atoms locate at the core of the structure. It is also obtained that all of the compositions except Pd18Ag14Pt6 and Pd20Ag12Pt6 exhibit a octahedral Pt core. Besides, it is observed that there is a clear tendency for Ag atoms to segregate to the surface and also Pt atoms prefer to locate at core due to order parameter (R) variations.

show abstract

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

A theoretical study on chemical ordering of 38-atom trimetallic Pd–Ag–Pt nanoalloys

Taran¹,

Garip²,

Arslan³

2020

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

“…Au prefers homogeneous bonding (i.e., to other Au atoms), 86 which was further confirmed by Du et al for nuclearities up to 147 atoms. 87 Further work on AgPdPt has confirmed observations that Pt tends to occupy a position at the core of these trimetallic NPs, with Ag at the surface (similar to Au). 88 Khanal et al produced an interesting study looking at the growth of AgPdPt nanoparticles using step-based synthesis, which is often overlooked in the search for thermodynamic global minima.…”

Section: Key Properties Of Tmnps To Considermentioning

confidence: 68%

“…, to other Au atoms), 86 which was further confirmed by Du et al for nuclearities up to 147 atoms. 87 …”

Section: Properties Of Trimetallic Nanoparticlesmentioning

confidence: 99%

Heterogeneous Trimetallic Nanoparticles as Catalysts

et al. 2022

View full text Add to dashboard Cite

The development and application of trimetallic nanoparticles continues to accelerate rapidly as a result of advances in materials design, synthetic control, and reaction characterization. Following the technological successes of multicomponent materials in automotive exhausts and photovoltaics, synergistic effects are now accessible through the careful preparation of multielement particles, presenting exciting opportunities in the field of catalysis. In this review, we explore the methods currently used in the design, synthesis, analysis, and application of trimetallic nanoparticles across both the experimental and computational realms and provide a critical perspective on the emergent field of trimetallic nanocatalysts. Trimetallic nanoparticles are typically supported on high-surface-area metal oxides for catalytic applications, synthesized via preparative conditions that are comparable to those applied for mono- and bimetallic nanoparticles. However, controlled elemental segregation and subsequent characterization remain challenging because of the heterogeneous nature of the systems. The multielement composition exhibits beneficial synergy for important oxidation, dehydrogenation, and hydrogenation reactions; in some cases, this is realized through higher selectivity, while activity improvements are also observed. However, challenges related to identifying and harnessing influential characteristics for maximum productivity remain. Computation provides support for the experimental endeavors, for example in electrocatalysis, and a clear need is identified for the marriage of simulation, with respect to both combinatorial element screening and optimal reaction design, to experiment in order to maximize productivity from this nascent field. Clear challenges remain with respect to identifying, making, and applying trimetallic catalysts efficiently, but the foundations are now visible, and the outlook is strong for this exciting chemical field.

show abstract

“…In order to discuss about the atomic mixing degree of different types of atoms in Cu-Au-Pt nanoalloys in a better way, the order parameter(R A ) [56] is adopted. It can be defined by the average distance of a type of atoms from the center of a cluster, i.e.…”

Section: Simulation Methodsmentioning

confidence: 99%

Chemical ordering effect on structural stability of trimetallic Cu-Au-Pt nanoalloys

2020

View full text Add to dashboard Cite

In this study, the structural stabilities of trimetallic 55-atom icosahedral Cu-Au-Pt nanoalloys with six different nanoalloy systems were investigated. Cu-Au-Pt nanoalloy systems were defined with fixed 13 atom and 42 atom while the loading of other two type atoms varies. The most stable structures of Cu13AunPt42-n, Au13CunPt42-n, Pt13AunCu42-n, Cu42AunPt13-n, Au42CunPt13-n and Pt42AunCu13-n nanoalloys were optimized by using Basin-Hopping algorithm. The most stable structures were obtained at the compositions Cu13Au22Pt20 in Cu13AunPt42-n nanoalloys, Au13Cu20Pt22 in Au13CunPt42-n nanoalloys and Pt13Au24Cu18 in Pt13AunCu42-n nanoalloys. For Cu42AunPt13-n, Au42CunPt13-n and Pt42AunCu13-n nanoalloys, the most stable structures were obtained at the compositions Cu42Au5Pt8, Au42Cu5Pt8 and Pt42Au12Cu1, respectively. The chemical ordering effect on optimized structures and segregation tendency of Cu, Au and Pt atoms were described by bond order parameter and order parameter (R), respectively. While segregation, mixing and transition from segregation to mixing were observed in nanoalloys with fixed 13 atom, only segregation was observed in nanoalloys with fixed 42 atom. Au and Pt atoms have a strong tendency to locate on surface and in the core region, respectively with the general tendency of Cu atoms locating closer to Pt atoms than Au atoms.

show abstract

Geometrical structures of trimetallic Ag–Pd–Pt and Au–Pd–Pt clusters up to 147 atoms

Cited by 11 publications

References 36 publications

A theoretical study on chemical ordering of 38-atom trimetallic Pd–Ag–Pt nanoalloys

A theoretical study on chemical ordering of 38-atom trimetallic Pd–Ag–Pt nanoalloys

Heterogeneous Trimetallic Nanoparticles as Catalysts

Chemical ordering effect on structural stability of trimetallic Cu-Au-Pt nanoalloys

Contact Info

Product

Resources

About