Thermodynamics of hydrogen in Pd nanoparticles

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 |Δ H| and |Δ S| decreased with particle size towards the correspondi...

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Bibliographic Details
Published in:International journal of hydrogen energy 2010-06, Vol.35 (11), p.6037-6041
Main Authors: Crespo, E.A., Claramonte, S., Ruda, M., de Debiaggi, S. Ramos
Format: Article
Language:English
Subjects:
Alternative fuels. Production and utilization
Applied sciences
Computer simulation
Energy
Exact sciences and technology
Fuels
Hydrogen
Hydrogen in metals
Isotherms
Mathematical analysis
Monte Carlo
Monte Carlo methods
Nanoparticles
Palladium
Particle size
Shells
Simulation
Thermodynamics
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Summary: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 |Δ H| and |Δ S| 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.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2009.12.074