Effect of graphene with nanopores on metal clusters

Zhou, Hu; Chen, Xianlang; Wang, Lei; Zhong, Xing; Zhuang, Guilin; Li, Xiaonian; Mei, Donghai; Wang, Jianguo

doi:10.1039/c5cp04368a

Cited by 15 publications

(12 citation statements)

References 61 publications

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“…The surface atom arrangement and nonideal structure of substrates, such as lattice variation, mechanical strain, defects and functional groups, are also crucial factors for controlling the morphology of metal NPs. Figure a shows the structure of Ni and Cu NPs supported on various atomically smooth van der Waals surfaces.…”

Section: The Thermal Stability Of Supported Metal Nanoparticlesmentioning

confidence: 99%

Multiscale simulation on thermal stability of supported metal nanocatalysts

Deng

Qiu

Yao

et al. 2019

WIREs Comput Mol Sci

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The main goal of computer simulation here is the rapid and accurate description or prediction of catalyst structures and their thermal stabilities, which is sometimes difficult to achieve via simulation methods at a single length or time scale. For example, an Au NP with a diameter of only 5 nm owns around 4,000 atoms, it is enormously too large for first principle-based DFT calculations. Therefore, it is expected to use different simulation method to solve the problem at the corresponding scale, and sometimes the multiscale simulation strategies are necessary which bridge the models and simulation techniques across a broad range of length and time scales. 18,19 Based on the study of supported metal nanocatalysts, we mainly introduce here the catalysis application of three widely used simulation methods: the DFT calculation, MD simulation, and ML strategy. | DFT-based first principle calculation for heterogeneous catalysisDFT is a computational quantum-mechanical modeling method used in chemistry, physics, and materials science to study the electronic structure (principally the ground state) of atoms, molecules, many-body systems, and the condensed phases. 20 The properties can be determined by using functionals of the electron density. Currently, DFT has become an essential complement in catalysis science. As for the research of supported metal nanocatalysts, it can provide insights into the geometric and FIGURE 1 Interaction energies for the density functional theory (DFT) calculations and the fitted Morse potential curve of the structure of (a) weak metalsupport interaction (MSI) and (b) strong MSI DENG ET AL.

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Section: The Thermal Stability Of Supported Metal Nanoparticlesmentioning

confidence: 99%

Multiscale simulation on thermal stability of supported metal nanocatalysts

Deng

Qiu

Yao

et al. 2019

WIREs Comput Mol Sci

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“…Not just in regard to the stability, the electron character of the metal also might be influenced a lot when metal clusters were embedded in the porous graphene, which was revealed by the study of theoretical calculations particularly. Wang et al investigated electronic structures of metal clusters (Pd, Ir, and Rh) supported on pristine graphene and porous graphene with density functional theory (DFT) calculations and reported that graphene with nanopores could stabilize the metal clusters, downshift the d-band center of the metal clusters, and change the binding energy of reagents substantially …”

Section: Introductionmentioning

confidence: 99%

“…Wang et al investigated electronic structures of metal clusters (Pd, Ir, and Rh) supported on pristine graphene and porous graphene with density functional theory (DFT) calculations and reported that graphene with nanopores could stabilize the metal clusters, downshift the d-band center of the metal clusters, and change the binding energy of reagents substantially. 24 What is more, the porous graphene itself exhibits special electron or adsorption properties because of the abundant defective carbon atoms along the pores. For example, several works proved that the reaction rate of methane decomposition catalyzed by defective carbon materials was linearly dependent on the number of −CHCH− defective sites.…”

Section: ■ Introductionmentioning

confidence: 99%

Pd Nanoparticles Confined in the Porous Graphene-like Carbon Nanosheets for Olefin Hydrogenation

et al. 2018

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As a novel type of defective graphene, porous graphene has been considered an excellent support material for metal clusters, as the interaction between defective carbon atoms surrounded with the metal nanoparticles (NPs) is very different from that on the ordinary supported catalyst. In this work, we reported a facile three-step method to confine the Pd NPs and grow the graphene-like carbon nanosheets (GLCs) in the same interlayer space of the layered silicate, generating embedded Pd NPs in the pores of porous GLCs in situ. The Pd@GLC nanocomposite exhibited not only high activity and stability than the common commercial Pd/C catalyst for the hydrogenation of olefins but also superior ability of resisting high temperature, which benefitted from the two-dimensional structure of layered GLCs, the confinement of Pd, and the increased edge and defect of the unsaturated carbon atoms in GLCs.

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“…Owing to the abundant functional groups of their organic linkers, MOF supports have the potential to manipulate catalytic properties either geometrically or electronically. Although other supports (e.g., carbon, metal oxides,, and zeolites) have been studied widely, the effects of the support on NMC/MOFs have not been reported until now.…”

Section: Introductionmentioning

confidence: 99%

The Effect of N‐Containing Supports on Catalytic CO Oxidation Activity over Highly Dispersed Pt/UiO‐67

et al. 2016

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Investigations of the effects of the support on catalytic properties are important for heterogeneous systems. Herein, we report the preparation of highly dispersed Pt nanoparticles (NPs) in three isomorphous UiO‐67‐type metal–organic frameworks (MOFs), namely, pristine UiO‐67, N‐UiO‐67, and NH2‐UiO‐67. Structural measurements revealed that the sizes of the Pt NPs were 4.5 nm for Pt/UiO‐67 and 2.5 nm for N‐UiO‐67 and NH2‐UiO‐67. The dominant influences on the sizes of the Pt NPs are the functional groups of the support and the pore size of the MOF. Furthermore, CO catalytic oxidations were performed as a model reaction. Interestingly, the catalytic performance sequence is 5 % Pt/N‐UiO‐67 > 5 % Pt/UiO‐67 > 5 % Pt/NH2‐UiO‐67. A combination of experimental measurement and DFT calculation revealed that the catalytic properties depend on not only the size of the Pt NPs but also the nature of the support.

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Effect of graphene with nanopores on metal clusters

Cited by 15 publications

References 61 publications

Multiscale simulation on thermal stability of supported metal nanocatalysts

Multiscale simulation on thermal stability of supported metal nanocatalysts

Pd Nanoparticles Confined in the Porous Graphene-like Carbon Nanosheets for Olefin Hydrogenation

The Effect of N‐Containing Supports on Catalytic CO Oxidation Activity over Highly Dispersed Pt/UiO‐67

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