Computational Studies of Transition Metal Nanoalloys by Lauro Oliver Paz Borbón

By Lauro Oliver Paz Borbón

The concentration of this thesis is the computational modelling of transition steel bimetallic (nanoalloy) clusters. extra in particular, the learn of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a number of tens of atoms within the fuel part. the writer used a mixture of worldwide optimization ideas - coupled with a Gupta-type empirical many-body strength - and Density sensible thought (DFT) calculations to review the constructions, bonding and chemical ordering, in addition to examine the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This learn is very suitable to experimental catalytic stories and has ended in greater than seven courses in foreign journals.

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M. F. D. T. Tokuhiro, D. Lahiri-Dey, S. Chattopadhay, J. Terry, J. Phys. Chem. B 107, 2966 (2003) 46. U. Kreibig, M. Quinten, in Clusters of Atoms and Molecules, vol. II, ed. by H. Haberland (Springer, Berlin, 1994), p. 321 47. N. E. Verykios, Surf. Sci. 197, 415 (1988) 48. H. Hodak, A. Henglein, M. V. Hartland, J. Phys. Chem. B 104, 11708 (2000) 49. P. P. Provencio, J. Am. Chem. Soc. 126, 6402 (2004) 50. -W. Han, Y. Kim, K. Kim, J. Colloid Interface Sci. 208, 272 (1998) 51. M. Valero Corral, P.

175, 215 (1986) 58. A. Gravil, H. Toulhoat, Surf. Sci. 430, 176 (1999) Chapter 2 Theoretical Background and Methodology In this chapter the different approaches followed in order to model metal nanoparticles are described. e. the Gupta potential) to ab initio methods such as density functional theory (DFT) is explained. An introduction to different global optimization techniques, for the exploration of the nanoparticle potential energy surface, as well as a combined Gupta-DFT approach is also given.

Luo, T. -W. Yi, S. W. Goodman, J. Phys. Chem. B 109, 23517 (2005) 42. J. Mejia-Rosales, C. Fernandez-Navarro, E. A. F. Allard, M. José-Yacamán, J. Phys. Chem. C 111, 1256 (2007) 43. M. J. Mejia-Rosales, E. Pérez-Tijerina, J. Mater. Chem. 17, 1035 (2007) 44. M. Treguer, C. de Cointet, S. Remita, M. Khatouri, M. Mostafavi, J. Amblard, J. Belloni, J. Phys. Chem. B 102, 4310 (1998) 45. M. F. D. T. Tokuhiro, D. Lahiri-Dey, S. Chattopadhay, J. Terry, J. Phys. Chem. B 107, 2966 (2003) 46. U. Kreibig, M.

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