Dataset Information

Density Functional Theory Study on the Nucleation and Growth of Pt _n Clusters on ?-Al₂O₃(001) Surface.

ABSTRACT: Little is known about the detailed structural information at the interface of Pt _n cluster and ?-Al₂O₃(001) surface, which plays an important role in the dehydrogenation and cracking of hydrocarbons. Here, the nucleation and growth of Pt _n (n = 1-8, 13) clusters on a ?-Al₂O₃(001) surface have been examined using density functional theory. For the most stable configuration Pt _n /?-Al₂O₃(001) (n = 1-8, 13), Pt _n clusters bond to the ?-Al₂O₃(001) surface through Pt-O and Pt-Al bonds at the expense of electron density of the Pt _n cluster. With the increase in the Pt _n cluster size, both the metal-support interaction and the nucleation energies exhibit an odd-even oscillation pattern, which are lower for an even Pt _n cluster size than those for its adjacent odd ones. Both the metal-surface and metal-metal interactions are competitive, which control the nanoparticle morphology transition from two-dimension (2D) to three-dimension (3D). On the ?-Al₂O₃(001) surface, when the metal-support interaction governs, smaller clusters such as Pt₁, Pt₂, Pt₃, and Pt₄ prefer a planar 2D nature. Alternatively, when the metal-metal interaction dominates, larger clusters such as Pt₅, Pt₆, Pt₇, Pt₈, and Pt₁₃ exhibit a two-layer structure with one or more Pt atoms on the top layer not interacting directly with the support. Herein, the Pt₄ cluster is the most stable 2D structure; Pt₅ and Pt₆ clusters are the transition from the 2D to the 3D structure; and the Pt₇ cluster is the smallest 3D structure.

SUBMITTER: Wang Y

PROVIDER: S-EPMC6641230 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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Publications

Density Functional Theory Study on the Nucleation and Growth of Pt n Clusters on γ-Al2O3(001) Surface.

Wang Yue Y Xiang Bo B Yang Hua-Qing HQ Hu Chang-Wei CW

ACS omega 20170707 7

Little is known about the detailed structural information at the interface of Pt n cluster and γ-Al2O3(001) surface, which plays an important role in the dehydrogenation and cracking of hydrocarbons. Here, the nucleation and growth of Pt n (n = 1-8, 13) clusters on a γ-Al2O3(001) surface have been examined using density functional theory. For the most stable configuration Pt n /γ-Al2</su ...[more]

PMID: 31457650

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Project description:It is important that theory is able to accurately describe dissociative chemisorption reactions on metal surfaces, as such reactions are often rate-controlling in heterogeneously catalyzed processes. Chemically accurate theoretical descriptions have recently been obtained on the basis of the specific reaction parameter (SRP) approach to density functional (DF) theory (DFT), allowing reaction barriers to be obtained with chemical accuracy. However, being semiempirical, this approach suffers from two basic problems. The first is that sticking probabilities (to which SRP density functionals (DFs) are usually fitted) might show differences across experiments, of which the origins are not always clear. The second is that it has proven hard to use experiments on diffractive scattering of H2 from metals for validation purposes, as dynamics calculations using a SRP-DF may yield a rather poor description of the measured data, especially if the potential used contains a van der Waals well. We address the first problem by performing dynamics calculations on three sets of molecular beam experiments on D2 + Pt(111), using four sets of molecular beam parameters to obtain sticking probabilities, and the SRP-DF recently fitted to one set of experiments on D2 + Pt(111). It is possible to reproduce all three sets of experiments with chemical accuracy with the aid of two sets of molecular beam parameters. The theoretical simulations with the four different sets of beam parameters allow one to determine for which range of incidence conditions the experiments should agree well and for which conditions they should show specific differences. This allows one to arrive at conclusions about the quality of the experiments and about problems that might affect the experiments. Our calculations on diffraction of H2 scattering from Pt(111) show both quantitative and qualitative differences with previously measured diffraction probabilities, which were Debye-Waller (DW)-extrapolated to 0 K. We suggest that DW extrapolation, which is appropriate for direct scattering, might fail if the scattering is affected by the presence of a van der Waals well and that theory should attempt to model surface atom motion for reproducing diffraction experiments performed for surface temperatures of 500 K and higher.

Dataset Information

Density Functional Theory Study on the Nucleation and Growth of Pt _n Clusters on ?-Al₂O₃(001) Surface.

Publications

Density Functional Theory Study on the Nucleation and Growth of Pt <sub><i>n</i></sub> Clusters on γ-Al<sub>2</sub>O<sub>3</sub>(001) Surface.

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Dataset Information

Density Functional Theory Study on the Nucleation and Growth of Pt n Clusters on ?-Al2O3(001) Surface.

Publications

Density Functional Theory Study on the Nucleation and Growth of Pt <sub><i>n</i></sub> Clusters on γ-Al<sub>2</sub>O<sub>3</sub>(001) Surface.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Density Functional Theory Study on the Nucleation and Growth of Pt _n Clusters on ?-Al₂O₃(001) Surface.