Ripening-resistance of Pd on TiO₂(110) from first-principles kinetics

Abstract

Suppressing sintering of supported particles is of importance for the study and application of metal-TiO₂ system. Theoretical study of Ostwald ripening of TiO₂(110)-supported Pd particles would be helpful to extend the understanding of the sintering. In this paper, based on density functional theory (DFT), the surface energy of Pd and the total activation energy (the sum of formation energy and diffusion barrier) of TiO₂-supported Pd were calculated. Since the total activation energy is mainly contributed from the formation energy, it is indicated that the ripening of Pd particles would be in the interface control limit. Subsequently, the calculated surface energy and total activation energy were used to simulate Ostwald ripening of TiO₂(110)-supported Pd particles. As a result, in comparison with larger particles, smaller particles would worsen the performance of ripening-resistance according to its lower onset temperature and shorter half-life time. The differences on ripening-resistance among different size particles could be mitigated along with the increase of temperature. Moreover, it is verified that the monodispersity can improve ripening resistance especially for the smaller particles. However, the different performances of the ripening originating from difference of the relative standard deviation are more obvious at higher temperature than lower temperature. This temperature effect for the relative standard deviation is the inverse of that for the initial main particle size. It is indicated that the influence of dispersity of TiO₂(110)-supported Pd particles on ripening may be more sensitive at higher temperature. In this contribution, we extend the first principle kinetics to elaborate the ripening of Pd on TiO₂(110). It is expected that the information from first principle kinetics would be helpful to the study in experiments.

Keywords

first-principles / Ostwald ripening / Pd / TiO₂(110)

References

[1] Diebold U. The surface science of titanium dioxide. Surface Science Reports, 2003, 48(5–8): 53–229

[2] Chen M S, Goodman D W. The structure of catalytically active gold on titania. Science, 2004, 306(5694): 252–255

[3] Valden M, Lai X, Goodman D W. Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties. Science, 1998, 281(5383): 1647–1650

[4] Fu Q, Wagner T. Interaction of nanostructured metal overlayers with oxide surfaces. Surface Science Reports, 2007, 62(11): 431–498

[5] Diebold U, Pan J-M, Madey T E. Ultrathin metal film growth on TiO₂(110): an overview. Surface Science, 1995, 331–333(Part B): 845–854

[6] Hu M, Noda S, Komiyama H. A new insight into the growth mode of metals on TiO₂(110). Surface Science, 2002, 513(3): 530–538

[7] Persaud R, Madey T E. Chapter 11 Growth, structure and reactivity of ultrathin metal films on TiO₂ surfaces. In: King D A, Woodruff D P, eds. Growth and Properties of Ultrathin Epitaxial Layers. The Chemical Physics of Solid Surfaces, 1997, 8: 407–447

[8] Park J B, Ratliff J S, Ma S, Chen D A. In situ scanning tunneling microscopy studies of bimetallic cluster growth: Pt–Rh on TiO₂(110). Surface Science, 2006, 600(14): 2913–2923

[9] Lei Y, Liu H, Xiao W. First principles study of the size effect of TiO₂ anatase nanoparticles in dye-sensitized solar cell. Modelling and Simulation in Materials Science and Engineering, 2010, 18(2): 025004

[10] Bartholomew C H. Mechanisms of catalyst deactivation. Applied Catalysis A, General, 2001, 212(1–2): 17–60

[11] Moulijn J A, van Diepen A E, Kapteijn F. Catalyst deactivation: is it predictable? what to do? Applied Catalysis A, General, 2001, 212(1–2): 3–16

[12] Forzatti P, Lietti L. Catalyst deactivation. Catalysis Today, 1999, 52(2-3): 165–181

[13] McCarty J G, Gusman M, Lowe D M, Hildenbrand D L, Lau K N. Stability of supported metal and supported metal oxide combustion catalysts. Catalysis Today, 1999, 47(1-4): 5–17

[14] Bugyi L, Óvári L, Kónya Z. The formation and stability of Rh nanostructures on TiO₂(110) surface and TiO_x encapsulation layers. Applied Surface Science, 2013, 280: 60–66

[15] Piwoński I, Spilarewicz-Stanek K, Kisielewska A, Kądzioła K, Cichomski M, Ginter J. Examination of Ostwald ripening in the photocatalytic growth of silver nanoparticles on titanium dioxide coatings. Applied Surface Science, 2016, 373: 38–44

[16] Madej E, Spiridis N, Socha R P, Wolanin B, Korecki J. The nucleation, growth and thermal stability of iron clusters on a TiO₂(110) surface. Applied Surface Science, 2017, 416: 144–151

[17] Jak M J J, Konstapel C, van Kreuningen A, Verhoeven J, Frenken J W M. Scanning tunnelling microscopy study of the growth of small palladium particles on TiO₂(110). Surface Science, 2000, 457(3): 295–310

[18] Stone P, Bennett R A, Poulston S, Bowker M. Scanning tunnelling microscopy and Auger electron spectroscopy study of Pd on TiO₂(110). Surface Science, 1999, 433–435(2): 501–505

[19] Stone P, Poulston S, Bennett R A, Bowker M. Scanning tunnelling microscopy investigation of sintering in a model supported catalyst: nanoscale Pd on TiO₂(110). Chemical Communications, 1998, 13: 1369–1370

[20] Howard A, Mitchell C E J, Egdell R G. Real time STM observation of Ostwald ripening of Pd nanoparticles on TiO₂(110) at elevated temperature. Surface Science, 2002, 515(2−3): L504–L508

[21] Su Y Q, Liu J X, Filot I A W, Hensen E J M. Theoretical study of ripening mechanisms of Pd clusters on ceria. Chemistry of Materials, 2017, 29(21): 9456–9462

[22] Hansen T W, Delariva A T, Challa S R, Datye A K. Sintering of catalytic nanoparticles: particle migration or Ostwald ripening? Accounts of Chemical Research, 2013, 46(8): 1720–1730

[23] Campbell C T. The energetics of supported metal nanoparticles: relationships to sintering rates and catalytic activity. Accounts of Chemical Research, 2013, 46(8): 1712–1719

[24] Hu S, Li W X. Influence of particle size distribution on lifetime and thermal stability of Ostwald ripening of supported particles. ChemCatChem, 2018, 10(13): 2900–2907

[25] Wynblatt P, Gjostein N A. Supported metal crystallites. Progress in Solid State Chemistry, 1975, 9: 21–58

[26] Kang S B, Lim J B, Jo D, Nam I S, Cho B K, Hong S B, Kim C H, Oh S H. Ostwald-ripening sintering kinetics of Pd-based three-way catalyst: importance of initial particle size of Pd. Chemical Engineering Journal, 2017, 316: 631–644

[27] Goldsmith B R, Sanderson E D, Ouyang R, Li W X. CO- and NO-induced disintegration and redispersion of three-way catalysts rhodium, palladium, and platinum: an ab initio thermodynamics study. Journal of Physical Chemistry C, 2014, 118(18): 9588–9597

[28] Ouyang R, Liu J X, Li W X. Atomistic theory of Ostwald ripening and disintegration of supported metal particles under reaction conditions. Journal of the American Chemical Society, 2013, 135(5): 1760–1771

[29] Hu S, Li W X. Theoretical investigation of metal-support interactions on ripening kinetics of supported particles. ChemNanoMat: Chemistry of Nanomaterials for Energy, Biology and More, 2018, 4(5): 510–517

[30] Wan Q, Hu S, Dai J, Chen C, Li W X. First-principles kinetic study for Ostwald ripening of late transition metals on TiO₂(110). Journal of Physical Chemistry C, 2019, 123(2): 1160–1169

[31] Vitos L, Ruban A V, Skriver H L, Kollár J. The surface energy of metals. Surface Science, 1998, 411(1−2): 186–202

[32] Zhao C, Wan Q, Dai J, Zhang J, Wu F, Wang S, Long H, Chen J, Chen C, Chen C. Diluted magnetic characteristics of Ni-doped AlN films via ion implantation. Frontiers of Optoelectronics, 2017, 10(4): 363–369

[33] Parker S C, Campbell C T. Kinetic model for sintering of supported metal particles with improved size-dependent energetics and applications to Au on TiO₂(110). Physical Review B, 2007, 75(3): 035430

[34] Johnson C A. Generalization of the Gibbs-Thomson equation. Surface Science, 1965, 3(5): 429–444

[35] Parker S C, Campbell C T. Reactivity and sintering kinetics of Au/TiO₂(110) model catalysts: particle size effects. Topics in Catalysis, 2007, 44(1–2): 3–13

[36] Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996, 54(16): 11169–11186

[37] Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 1996, 6(1): 15–50

[38] Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Physical Review B, 1993, 47(1): 558–561

[39] Feynman R P. Forces in molecules. Physical Review, 1939, 56(4): 340–343

[40] Hammer B, Hansen L B, Nørskov J K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Physical Review B, 1999, 59(11): 7413–7421

[41] Grant F A. Properties of rutile (titanium dioxide). Reviews of Modern Physics, 1959, 31(3): 646–674

[42] Kim H Y, Lee H M, Pala R G S, Shapovalov V, Metiu H. CO oxidation by rutile TiO₂(110) doped with V, W, Cr, Mo, and Mn. Journal of Physical Chemistry C, 2008, 112(32): 12398–12408

[43] Henkelman G, Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. Journal of Chemical Physics, 2000, 113(22): 9978–9985

[44] Henkelman G, Uberuaga B P, Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. Journal of Chemical Physics, 2000, 113(22): 9901–9904

[45] Overbury S H, Bertrand P A, Somorjai G A. Surface composition of binary systems. Prediction of surface phase diagrams of solid solutions. Chemical Reviews, 1975, 75(5): 547–560

[46] Zhao W, Lin H, Li Y, Zhang Y, Huang X, Chen W. Growth mechanism of palladium clusters on rutile TiO₂(110) surface. Journal of Natural Gas Chemistry, 2012, 21(5): 544–555

[47] Sanz J F, Márquez A. Adsorption of Pd atoms and dimers on the TiO₂(110) surface: a first principles study. Journal of Physical Chemistry C, 2007, 111(10): 3949–3955

[48] Kittel C. Introduction to Solid State Physics. New York: John Wiley & Sons, 1966

[49] Lu H M, Li P Y, Cao Z H, Meng X K. Size-, shape-, and dimensionality-dependent melting temperatures of nanocrystals. Journal of Physical Chemistry C, 2009, 113(18): 7598–7602

[50] Campbell C T, Parker S C, Starr D E. The effect of size-dependent nanoparticle energetics on catalyst sintering. Science, 2002, 298(5594): 811–814

Acknowledgements

This work was supported by Key Project of Chinese National Development Programs (No. 2018YFB0406602), the National Natural Science Foundation of China (Grant No. 61774065). We thank Prof. W.-X. Li for fruitful discussions and S. Hu for the help of the ripening kinetics.

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