Reversible Reshaping of Supported Metal Nanoislands Under Reaction Conditions in a Minimalistic Lattice Model
Tóm tắt
The shape of (nano)islands is among significant factors of the catalytic activity of supported catalysts. A lattice model of the reshaping under reaction conditions is suggested and studied by means of kinetic Monte Carlo simulations. It is rooted in experimental findings and is simplified as far as possible to still demonstrate reversible compact—ramified shape transitions. This simple model with complex behavior demonstrates several reshaping regimes and is considered as a possible sub-network of more realistic networks of heterogeneous catalytic reactions.
Tài liệu tham khảo
Buendía, G.M., Elcure, G.A.: Comparison between different models for the catalytic oxidation of CO on a surface in the presence of non-desorbing impurities in the gas phase. J. Comput. Methods Sci. Eng. 14, 73–80 (2014)
Buendia, G.M., Rikvold, P.A.: Model for the catalytic oxidation of CO, including gas-phase impurities and CO desorption. Phys. Rev. E 88, 012132 (2013)
Bullara, D., De Decker, Y.: Chemical equilibrium on low dimensional supports: connecting the microscopic mechanism to the macroscopic observations. J. Stat. Phys. 161, 210–226 (2015)
Chamberlin, T.: The method of multiple working hypotheses. Science 148, 754–759 (1965)
Christopher, P., Line, S.: Shape- and size-specific chemistry of Ag nanostructures in catalytic ethylene epoxidation. ChemCatChem 2, 78–83 (2010)
Daruka, I., Tersoff, J., Barabási, A.-L.: Shape transition in growth of strained islands. Phys. Rev. Lett. 82, 2753 (1999)
Deak, R., Neda, Z.: Kinetic Monte Carlo approach for triangular-shaped Pt islands on Pt(111) surfaces. Phys. Status Solidi B 249, 1709–1716 (2012)
Driver, S.M., Zhang, T., King, D.A.: Massively cooperative adsorbate-induced surface restructuring and nanocluster formation. Angew. Chem. Int. Ed. 46, 700–703 (2007)
Einax, M., Dieterich, W., Maass, P.: Cluster growth on surfaces: densities, size distributions, and morphologies. Rev. Mod. Phys. 85, 921–939 (2013)
Evans, J.W., Thiel, P.A., Bartelt, M.C.: Morphological evolution during epitaxial growth: formation of 2D islands and 3D mounds. Surf. Sci. Rep. 61, 1–128 (2006)
Ferrando, N., Gosalvez, M.A., Ayuela, A.: Evolutionary kinetic Monte Carlo: atomistic rates of surface-mediated processes from surface morphologies. J. Phys. Chem. 118, 11636–11648 (2014)
Garcia-Mota, M., Rieger, M., Reuter, K.: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on \(\alpha \)-Al\(_{2}\)O\(_{3}\) (0001). J. Catal. 321, 1–6 (2015)
Gates, B.C.: Supported metal clusters: synthesis, structure, and catalysis. Chem. Rev. 95, 511–522 (1995)
Guo, W., Stamatakis, M., Vlachos, D.G.: Design principles of heteroepitaxial bimetallic catalysts. ACS Catal. 3, 2248–2255 (2013)
Han, Y., Liu, D.J., Evans, J.W.: Real-time ab initio KMC simulation of the self-assembly and sintering of bimetallic epitaxial nanoclusters: Au+Ag on Ag(100). NANO Lett. 14, 4646–4652 (2014)
Hansen, P.L., Wagner, J.B., Helveg, S., Rostrup-Nielsen, J.R., Clausen, B.S., Topsoe, H.: Atom-resolved imaging of dynamic shape changes in supported copper nanocrystals. Science 295, 2053–2055 (2002)
Hoenicke, G.L., De Andrade, M.F., Figueiredo, W.: Critical properties of the Ziff, Gulari, and Barshad (ZGB) model with inert sites. J. Chem. Phys. 141, 074709 (2014)
Horch, S., Lorensen, H.T., Helveg, S., Lagsgaard, L., Stensgaard, I., Jacobsen, K.W., Norskov, J.K., Besenbacher, F.: Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen. Nature 398, 134–136 (1999)
Kalff, M., Comsa, G., Michely, T.: How sensitive is epitaxial growth to adsorbates? Phys. Rev. Lett. 81, 1255–1258 (1998)
Khare, S.V., Einstein, T.L.: Brownian motion and shape fluctuations of single-layer adatom and vacancy clusters on surfaces: theory and simulations. Phys. Rev. B 54, 11752 (1996)
Korobov, A.: Kolmogorov-Johnson-Mehl-Avrami kinetics in different metrics. Phys. Rev. B 76, 085430 (2007)
Korobov, A.: Scaling properties of planar discrete Poisson-Voronoi tessellations with von Neumann neighborhoods constructed according to the nucleation and growth mechanism. Phys. Rev. E 89, 032405 (2014)
Kratzer, M., Wrana, D., Szajna, K., Krok, F., Teichert, C.: Island shape anisotropy in organic thin film growth induced by ion-beam irradiated rippled surfaces. Phys. Chem. Chem. Phys. 16, 26112–26118 (2014)
Krim, L., Bouferguene, A., Hoggan, P.E., Hammoutene, D.: A phenomenological Monte Carlo simulation of a two-step dimer/monomer surface reaction. Int. J. Mod. Phys. C 22, 1063–1079 (2011)
Liu, D.J., Evans, J.W.: Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces. Prog. Surf. Sci. 88, 393–521 (2013)
Madey, T.E., Chen, W., Wang, H., Kaghazchi, P., Jacob, T.: Nanoscale surface chemistry over faceted substrates: structure, reactivity and nanotemplates. Chem. Soc. Rev. 37, 2310–2327 (2008)
Michailov, A.S., Ertl, G.: Nonequilibrium microstructures in reactive monolayers as soft matter systems. ChemPhysChem 10, 86–100 (2009)
Michely, T., Krug, J.: Islands, mounds and atoms. Springer, Berlin (2004)
Nørskov, J.K., Bligaard, T., Rossmeisl, J., Christensen, C.H.: Towards the computational design of solid catalysts. Nat. Chem. 1, 37–46 (2009)
Noussiou, V.K., Provata, A.: Surface reconstruction in reactive dynamics: a kinetic Monte Carlo approach. Surf. Sci. 601, 2941–2951 (2007)
Noussiou, V.K., Provata, A.: Kinetic Monte Carlo simulations of the oscillatory CO oxidation at high pressures: the surface oxide model. Chem. Phys. 348, 11–20 (2008)
Provata, A., Noussiou, V.K.: Spatiotemporal oscillations and clustering in the Ziff-Gulari-Barshad model with surface reconstruction. Phys. Rev. E 72, 066108 (2005)
Reuter, K.: First principles kinetic Monte Carlo simulations for heterogeneous catalysis: concepts, status and frontiers. In: Deutschmann, O. (ed.) Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System. Wiley, New York (2012)
Sinha, I., Mukherjee, A.K.: First order phase transition in a modified Ziff- Gulari-Barshad model with self-oscillating reactant coverages. J. Stat. Phys. 146, 669–686 (2012)
Sinha, I., Mukherjee, A.K.: Kinetic Monte Carlo simulation of the oscillatory catalytic CO oxidation using a modified Ziff-Gulari-Barshad model. J. Phys. Conf. Ser. 490, 012048 (2014)
Sinha, I., Mukherjee, A.K.: Monte Carlo simulation of a surface oxide model of CO oxidation. Chem. Phys. Lett. 553, 30–35 (2012)
Somorjai, G.A., Park, J.Y.: Evolution of the surface science of catalysis from single crystals to metal nanoparticles under pressure. J. Chem. Phys. 128, 182504 (2008)
Stamatakis, M., Vlachos, D.G.: Unraveling the complexity of catalytic reactions via kinetic Monte Carlo simulations: current status and frontiers. ACS Catal. 2, 2648–2663 (2012)
Stasevich, T.J., Tao, C., Cullen, W.G., Williams, E.D., Einstein, T.L.: Impurity decoration for crystal shape control: C\(_{60}\) on Ag(111). Phys. Rev. Lett. 102, 085501 (2009)
Tanaka, K.: Surface nano-structuring by adsorption and chemical reactions. Materials 3, 4518–4549 (2010)
Tao, F., Zhang, S., Nguyen, L., Zhang, X.: Action of bimetallic nanocatalysts under reaction conditions and during catalysis: evolution of chemistry from high vacuum conditions to reaction conditions. Chem. Soc. Rev. 41, 7980–7993 (2012)
Thiel, P.A., Shen, M., Liu, D.J., Evans, J.W.: Adsorbate-enhanced transport of metals on metal surfaces: oxygen and sulfur on coinage metals. J. Vac. Sci. Technol. A 28, 1285–1298 (2010)
Uzio, D., Berhault, G.: Factors governing the catalytic reactivity of metallic nanoparticles. Catal. Rev. 52, 106–131 (2010)
Valdes-Perez, R.E., Zeigarnik, A.V.: How hard is mechanism elucidation in catalysis. J. Chem. Inf. Comput. Sci. 40, 833–838 (2000)
Watanabe, Y.: Atomically precise cluster catalysis towards quantum controlled catalysts. Sci. Technol. Adv. Mater. 15, 063501 (2014)
Wu, J., Wang, E.G., Varga, K., Liu, B.G., Pantelides, S.T., Zhang, Z.: Island shape selection in Pt(111) submonolayer homoepitaxy with or without CO as an adsorbate. Phys. Rev. Lett. 89, 146103 (2002)
Wu, Y.Q., Li, F.H., Cui, J., Lin, J.H., Wu, R., Qin, J., Zhu, C.Y., Fan, Y.L., Yang, X.J., Jiang, Z.M.: Shape change of SiGe islands with initial Si capping. Appl. Phys. Lett. 87, 223116 (2005)
Yu, W., Poroso, M.D., Chen, J.G.: Review of Pt-based bimetallic catalysis: from model surfaces to supported catalysts. Chem. Rev. 112, 5780–5817 (2012)
Zhdanov, V.P.: Monte Carlo simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions. Surf. Sci. Rep. 45, 231–326 (2002)
Ziff, R.M., Gulari, E., Barshad, Y.: Kinetic phase transitions in an irreversible surface-reaction model. Phys. Rev. Lett. 56, 2553–2556 (1986)