Dependence on CO adsorption of the shapes of multifaceted gold nanoparticles: A density functional theory

Barmparis, Georgios D.; Remediakis, Ioannis N.

doi:10.1103/physrevb.86.085457

Cited by 79 publications

(116 citation statements)

References 60 publications

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“…Nevertheless, Wulff shapes for Au nanoparticles are found to agree with experimental observations even for nanoparticles that contain only a few hundreds of atoms. 39 …”

Section: Equilibrium Shapementioning

confidence: 99%

“…39,49,50 To investigate whether this trend also holds for thiolates, we plot in Fig. 2 the adsorption energy as a function of z.…”

Section: Au(221) Au(331) and Au(332)mentioning

confidence: 99%

“…(4), together with Au(hkl) surface tension from Ref. 39, to calculate the interfacial tensions of thiolate-covered gold surfaces. Using Eq.…”

Section: Thiolate-covered Gold Nanoparticlesmentioning

confidence: 99%

“…39 Wulff construction is based on a simple geometrical criterion that the distance of each face is proportional to the surface tension. This favors low-index faces over high-index ones, as high-index faces are steeper.…”

Section: Equilibrium Shapementioning

confidence: 99%

“…31 Recently, the Wulff construction has been employed to predict the shape of a nanoparticle when interactions between a nanoparticle and its environment are included. [32][33][34][35][36][37][38][39] In the present study, we performed DFT calculations to investigate the dissociative adsorption of dimethyl disulfide (CH 3 S-SCH 3 ) on Au(hkl) surfaces with h, k, l ≤ 3, and on the kinked Au(421) surface at low-coverage. Furthermore, adsorption energies were employed to calculate interfacial tension between CH 3 S and Au(hkl) surfaces.…”

Section: Introductionmentioning

confidence: 99%

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Thiolate adsorption on Au(${\bm {hkl}}$hkl) and equilibrium shape of large thiolate-covered gold nanoparticles

Barmparis

Honkala²,

Remediakis³

2013

The Journal of Chemical Physics

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The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S−SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ⩽ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we construct atomistic models for the equilibrium shape of large thiolate-covered gold nanoparticles. Gold atoms in a nanoparticle change their equilibrium positions upon adsorption of thiolates towards shapes of higher sphericity and higher concentration of step-edge atoms.

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“…Nevertheless, Wulff shapes for Au nanoparticles are found to agree with experimental observations even for nanoparticles that contain only a few hundreds of atoms. 39 …”

Section: Equilibrium Shapementioning

confidence: 99%

“…39,49,50 To investigate whether this trend also holds for thiolates, we plot in Fig. 2 the adsorption energy as a function of z.…”

Section: Au(221) Au(331) and Au(332)mentioning

confidence: 99%

“…(4), together with Au(hkl) surface tension from Ref. 39, to calculate the interfacial tensions of thiolate-covered gold surfaces. Using Eq.…”

Section: Thiolate-covered Gold Nanoparticlesmentioning

confidence: 99%

Section: Equilibrium Shapementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thiolate adsorption on Au(${\bm {hkl}}$hkl) and equilibrium shape of large thiolate-covered gold nanoparticles

Barmparis

Honkala²,

Remediakis³

2013

The Journal of Chemical Physics

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Silver Nanoparticles for Olefin Production: New Insights into the Mechanistic Description of Propyne Hydrogenation

et al. 2013

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The gas‐phase partial hydrogenation of propyne was investigated over supported Ag nanoparticles (2–20 nm in diameter) prepared by using different deposition methods, activation conditions, loadings, and carriers. The excellent selectivities to propene attained over the catalysts, exceeding 90 %, are independent of the particle size but the activity is maximal over approximately 4.5 nm Ag particles. Certain kinetic fingerprints of Ag, such as the positive dependence on the alkyne pressure, the relatively low reaction order in H2, and the low apparent activation energy, deviate from those of conventional hydrogenation metals such as Pd and Ni, questioning the applicability of the classical Horiuti–Polanyi scheme. Periodic dispersion‐corrected density functional theory (DFT‐D) calculations and microkinetic analysis demonstrate the occurrence of an associative mechanism, which features the activation of H2 on the adsorbed propyne at structural step sites. By using the atomistic Wulff model, the number of B5 sites available on the Ag nanoparticles was estimated to be maximal in the size range of 3.5–4.7 nm. The rate of propene production correlates with the density of B5 sites, which suggests that the latter are potential active centers for the reaction. This alternative pathway broadens the mechanistic diversity of hydrogenation reactions over metal surfaces and opens new directions for understanding metals that do not readily activate H2.

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Intrinsic Electrocatalytic Activity of Gold Nanoparticles Measured by Single Entity Electrochemistry

Peng

Guo

et al. 2018

ChemElectroChem

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Understanding the real nature of the intrinsic electrocatalytic performance of the counter electrode is crucial for realizing high conversion efficiency of solar energy in photoelectric devices. However, owing to the average effects, a thorough insight into such electrocatalytic process remains challenging in ensemble measurements. Here, we realized the real-time detection of electrocatalytic reduction of a single Au nanoparticle (NP) in sulfide/polysulfide redox electrolyte solution using single entity collision electrochemistry. Owing to the high-sensitivity electrochemical measurement, size-dependent electrocatalytic behaviors of polysulfide reduction were observed for single AuNP collision. Our approach allowed the electrocatalytic properties of AuNPs for polysulfide electrolyte reduction at the single NPs level to be quantified, and the turnover number as a function of particle size were further estimated. Our result has further pointed out the importance of NP size control in the electrocatalysis study.

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Dependence on CO adsorption of the shapes of multifaceted gold nanoparticles: A density functional theory

Cited by 79 publications

References 60 publications

Thiolate adsorption on Au(${\bm {hkl}}$hkl) and equilibrium shape of large thiolate-covered gold nanoparticles

Thiolate adsorption on Au(${\bm {hkl}}$hkl) and equilibrium shape of large thiolate-covered gold nanoparticles

Silver Nanoparticles for Olefin Production: New Insights into the Mechanistic Description of Propyne Hydrogenation

Intrinsic Electrocatalytic Activity of Gold Nanoparticles Measured by Single Entity Electrochemistry

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