Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube

Hieu, Dam; Cuong, Nguyen Thanh; Tuấn, Nguyễn Anh; Kim, Yong‐Tae; Bao, Ho Tu; Mitani, Tadaoki; Ozaki, Taisuke; Nagao, Hidemi

doi:10.1016/j.cplett.2006.10.063

Cited by 74 publications

(30 citation statements)

References 17 publications

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“…There are several possibilities and initially we looked at many more adsorption configurations, but we only present three positions as representative of bridge, top and hollow sites. After adsorption of the single Pt atom, the PAH (a) (b) (c) molecule becomes bent in agreement with previous studies 14,104 . Chi et al 104 investigated the adsorption of a single Pt atom on bent graphene surfaces with different curvatures, and the adsorption energies showed that the curvature of the graphene surface strengthened the Pt atom adsorption on graphene.…”

Section: Pt Atom On the Pah Surfacesupporting

confidence: 91%

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Mahmoodinia

Ebadi

Åstrand

et al. 2014

Phys. Chem. Chem. Phys.

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A detailed density functional study of the Pt atom and Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption of a single Pt atom, however, it is found here that the electronic ground state changes from the triplet state (5d 9 6s 1 configuration) to the closed-shell singlet state (5d 10 6s 0 configuration), which consequently will affect the catalytic activity of Pt when single Pt atoms bind to a carbon surface. The preferred adsorption site for the Pt dimer in the upright configuration is the hollow site. In contrast to the adsorption of a single Pt atom, the formation of a Pt-C bond in the adsorption of a Pt dimer is not accompanied by a change in the spin state, so the most stable electronic state is still the triplet state. While the atomic charge on the Pt atoms and dimers (in parallel configuration) in the Pt n /PAH complex is positive, a negative charge is found on the upper Pt atom for the upright configuration, indicating that single layers of Pt atoms will have a different catalytic activity as compared to Pt clusters on a carbon surface. Comparing the Pt-C bond length and the charge transfer on different sites, the magnitude of the charge transfer decreases with bond elongation, indicating that the catalytic activity of the Pt atom and dimer can be changed by modifying its chemical surroundings. The adsorption energy for the Pt dimer on a PAH surface is larger than for two individual Pt atoms on the surface indicating that aggregation of Pt atoms on the PAH surface is favorable.

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Section: Pt Atom On the Pah Surfacesupporting

confidence: 91%

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Mahmoodinia

Ebadi

Åstrand

et al. 2014

Phys. Chem. Chem. Phys.

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“…We modeled systems of small Pt clusters on both zigzag and armchair CNTs. The interaction between Pt and CNTs has been previously analyzed in the literature employing tight-binding [45,46] and plane-wave calculations [47]. However, for a detailed analysis advanced tools for bond nature characterization such as Quantum Theory of Atoms in Molecules (QTAIM) [48] or Electron Localization Function (ELF) [49] are necessary.…”

Section: Fig 2: Hrtem Images Of Copt Nps Attached To Swcntsmentioning

confidence: 99%

Reversible Attachment of Platinum Alloy Nanoparticles to Nonfunctionalized Carbon Nanotubes

et al. 2010

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The formation of monodisperse, tunable sized, alloyed nanoparticles of Ni, Co, or Fe with Pt and pure Pt nanoparticles attached to carbon nanotubes has been investigated. Following homogeneous nucleation, nanoparticles attach directly to non-functionalized singlewall and multiwall carbon nanotubes during nanoparticle synthesis as a function of ligand nature and the nanoparticle work function. These ligands do not only provide a way to tune the chemical composition, size and shape of the nanoparticles but also control a strong reversible interaction with carbon nanotubes and permit controlling the nanoparticle coverage. Raman spectroscopy reveals that the sp2 hybridization of the carbon lattice is not modified by the attachment. In order to better understand the interaction between the directly attached nanoparticles and the non-functionalized carbon nanotubes we employed first-principles calculations on model systems of small Pt clusters and both zig-zag and armchair singlewall carbon nanotubes. The detailed comprehension of such systems is of major importance since they find applications in catalysis and energy storage.Composites of metallic nanoparticles (NPs) and carbon nanotubes (CNTs) exhibit high catalytic activity for various chemical reactions [1][2][3][4][5][6] and have also been explored for hydrogen storage applications [7]. Recent reports include platinum [6,8,9] [19,20] and catalytic properties [21][22][23]. Beyond that, 1D alignment of NPs enables to modify the saturation magnetization and coercitivity through magnetostatic coupling [24][25][26]. A convenient way for 1D alignment is the attachment of NPs to CNTs, which is usually achieved by electrochemical deposition [27,28], the reduction of metallic salts in the presence of functionalized CNTs [15,29], or chemical vapor deposition [10], among others [30]. On the other hand, concerning the NP synthesis, the organometallic synthesis route provides nanocrystalline alloyed materials with precise size control and tunable composition in several systems [20,31,32]. Here, we report on the synthesis of alloyed N i x P t 1−x [20], Co x P t 1−x and F e x P t 1−x [32] NPs as well as pure P t [33] NPs and their attachment to non-functionalized singlewall (SWCNTs), multiwall carbon nanotubes (MWCNTs) and glassy carbon by their simple integration in the organometallic synthesis. The experimental procedure involves only a single synthetic step, whereby the crucial parameter for attachment was found in the correct balance of the ligands oleylamine (OA) and oleic acid (Oac).

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“…Hence, the Pt 13 cluster with the I h symmetry was employed in this work, although it is not global minima as mentioned by several authors (Wang and Johnson 2007;Kumar and Kawazoe 2008;Longo and Gallego 2006;Chang and Chou 2004). Indeed, this model has been used in previous studies of deposition of Pt 13 clusters to pristine and defective graphenes (Cuong et al 2008;Okamoto 2006;Chi et al 2006). Based on the above discussion, the alloys NPs are then constructed by substituting the Pt atoms with one, two, and three Fe atoms, respectively, forming the Fe 1 Pt 12 , Fe 2 Pt 11 , Fe 3 Pt 10 configurations.…”

Section: Resultsmentioning

confidence: 96%

High stability and reactivity of defective graphene-supported Fe n Pt13−n (n = 1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study

Tian

Zhao

et al. 2015

J Nanopart Res

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Recent experimental studies have shown that the FePt nanoparticles (NPs) assembled on graphene exhibit enhanced durability and catalytic activity for oxygen reduction reaction (ORR) than Pt-only catalysts. In this work, we have performed density functional theory calculations to investigate the stability and reactivity of several Fe n Pt 13-n NPs deposited on defective graphene for ORR, where n is adopted as 0, 1, 2, and 3, respectively. The results indicate that the alloying between Fe and Pt can enhance the stability of NPs and promote their oxygen reduction activity. Moreover, the monovacancy site in the graphene can provide anchoring sites for these bimetallic NPs by forming strong metal-substrate interaction, ensuring their high stability. Importantly, the O 2 adsorption on these composites is weakened in various ways, which is ascribed to the change in their averaged d-band center. Thus, these composites exhibit superior catalytic performance in ORR by providing a balance in the O 2 binding strength that allows for enhanced turnover. Our results may be useful to unravel the high stability and reactivity of defective graphene-FePt NPs for ORR from a theoretical perspective.

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Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube

Cited by 74 publications

References 17 publications

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Reversible Attachment of Platinum Alloy Nanoparticles to Nonfunctionalized Carbon Nanotubes

High stability and reactivity of defective graphene-supported Fe n Pt13−n (n = 1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study

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Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube

Cited by 74 publications

References 17 publications

Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

Reversible Attachment of Platinum Alloy Nanoparticles to Nonfunctionalized Carbon Nanotubes

High stability and reactivity of defective graphene-supported Fe n Pt13−n (n = 1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study

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Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations