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WIREs Comput Mol Sci
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Multiscale simulation on thermal stability of supported metal nanocatalysts

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Supported metal nanocatalysts offer a wide range of promising applications because of their many enhanced catalytic properties arising from highly active species dispersed onto a high surface area support. Developing a deep understanding of thermal stability is of great importance to avoid irreversible catalyst deactivation. It is generally acknowledged that many factors including the chemical composition, morphology, support material, metal–support interaction, reaction condition and environment have significant impacts on the thermal stability. The rapid developments of computational capacity and advanced simulation techniques allow one to correlate the structure–property relationships at the atomic level. In this review, the widely used simulation methods and computational strategies on supported metal nanocatalysts will be briefly introduced. Next, we will summarize the theoretical models of structure evolution of nanoparticles and describe the calculation of metal–support interaction, accompanying with intra‐ and inter‐particle sintering process in the vacuum or reaction environments, and then give perspectives on the future directions towards better utilization of various simulation techniques. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science
Interaction energies for the density functional theory (DFT) calculations and the fitted Morse potential curve of the structure of (a) weak metal–support interaction (MSI) and (b) strong MSI
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(a) Final configuration for Pt NPs with or without PFSI. (b) Calculated structures for hydrogen‐covered Pt13Hn clusters (n = 0, 6, 18, 38, 20, 34) supported on γ‐Al2O3(100) surface. (Reprinted with permission from Reference . Copyright 2010 Elsevier and Reference . Copyright 2011 Wiley‐VCH (Germany))
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Simulation snapshots (left) of Pt NPs equilibrated on the surface of carbon black. (a) Pristine carbon at 300K. (b) Pristine carbon at 873K. (c) Oxidized carbon black with 50% weight loss at 300K. (d) Oxidized carbon black with 50% weight loss at 873K. Right table is the size distribution of Pt NPs. (Reprinted with permission from Reference . Copyright 2013 Elsevier)
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Cross‐sectional snapshots of the sintering of the nickel NPs in the two nickel NPs model on the YSZ (111) surface at 1073K for (a) t = 0 ps, (b) t = 16 ps, (c) t = 60 ps, and (d) t = 500 ps. (Reprinted with permission from Reference . Copyright 2013 American Chemical Society)
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(a) Structure isothermal diagrams of Cu NPs supported on the ZnO(111) with diameters of approximately 10 nm under different water vapor environments. (b) Side view and top view of the typical structures of Cu NPs in water vapor conditions. The opaque part in the top view represents the cross‐section of the contact‐surface between the Cu NP and ZnO support. (Reprinted with permission from Reference . Copyright 2018 Wiley‐VCH (Germany))
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(a) Global minimum morphology map for selected NPs XN(l), X and N represent the metal species and the number of atoms, respectively. (b) Defect‐free and defective graphene substrates and low‐energy configurations obtained by DFT structural relaxation of Pt13 clusters supported on graphene. (c) Optimized structures of Pt1, Pt4, and Pt6 binding (from left to right) on pristine (upper panel, a–c) and 12% strained graphene (lower panel, d–f). (Reprinted with permission from Reference . Copyright 2017 American Chemical Society; Reference . Copyright 2012 American Chemical Society and Reference . Copyright 2012 American Chemical Society)
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An illustration of how metal–support interaction (ε) affects the geometry of molten Ni NPs on graphene. The plot shows that cos θlε for all NiN clusters considered here, and the trend is independent of cluster size N. (Reprinted with permission from Reference . Copyright 2011 American Physical Society)
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(a) Schematic diagram of the rutile TiO2(110) surface. Most stable structures of Au7 on (b) stoichiometric TiO2 and alkaline TiO2 with (c) intact or (d) dissociated OHtr. The adhesion potential energy Eadh of the most stable 2D and 3D Au7 cluster on different TiO2(110) surfaces. (Reprinted with permission from Reference . Copyright 2006 American Physical Society)
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(a) Binding energies of the Pt1 atom on the different graphene surfaces. (b) Charge transfer isosurfaces for Au20 (P) and Au20 (T) deposited on 2.78% Al‐doped MgO, and the binding energies, BEP and BET, of planar and tetrahedral Au20 clusters, respectively, for different positions and concentrations of dopant Al atoms in Al‐doped MgO substrates. (Reprinted with permission from Reference . Copyright 2008 American Chemical Society and Reference . Copyright 2011 American Chemical Society)
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Schematic representation of the equilibrium shape of a supported NP. (Reprinted with permission from Reference . Copyright 2005 Elsevier)
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Structure and Mechanism > Reaction Mechanisms and Catalysis
Structure and Mechanism > Computational Materials Science

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