INVESTIGADORES
RAMOS susana Beatriz
artículos
Título:
Thermodynamics of hydrogen in Pd nanoparticles
Autor/es:
E. CRESPO; S. CLARAMONTE; M. RUDA; S. RAMOS DE DEBIAGGI
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2010 vol. 35 p. 6037 - 6041
ISSN:
0360-3199
Resumen:
From the atomistic simulation of pressure?composition isotherms of hydrogen absorption of Pd nanoparticles we calculated thermodynamic properties and evaluated them as a function of particle size. In the particle range studied both |ΔH| and |ΔS| decreased with particle size towards the corresponding bulk values. H atoms were segregated to the subsurface of the particles forming a shell structure that may explain an initial plateau shown in the particles isotherms that is not present in bulk simulations. We used potentials of the embedded-atom type (EAM) to describe the interaction between atoms and we performed Monte Carlo simulations to calculate the isotherms.
