Modeling metal clusters with its environment.

G. SOLDANO; M. LUDUEÑA; A. SPITALE; F. BANAFE; J. A. OLMOS ASAR; M. M. MARISCAL

Varsovia

Congreso; E-MRS; 2014

EMRS

Resume : One of the biggest challenges of mankind nowadays, is to meet the energetic demand with energy sources that are both cheap and clean. In the search for cheap and clean energy, hydrogen-storage materials emerge as very promising structures for future fuel cell devices. Metal nanoparticles offer a vast diversity of systems that can be used for hydrogen storage and catalysis, and most of them are yet to be explored. Moreover, in the field of heterogeneous catalysis, nanoalloys constitute a promising type of catalysts as properties of the material can be related with the elements forming the nanoparticle. The understanding of the interaction of metals clusters with its environment (ligands molecules, substrate surface, etc) is crucial to develop new catalytic materials at the nanoscale. In this talk we will review our computer simulation results going from ligand-protected nanoparticles to metal clusters supported on carbon-based surfaces. At the end a new force field called BODy-MP (Bond Order Dynamic Morse Potential) will be presented. With BODy-MP, the adsorption, absorption, and diffusion energies of hydrogen on palladium and platinum are in remarkable agreement with those obtained by density functional theory (DFT).