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Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles

Abstract : We report a theoretical density functional theory study of the absorption and adsorption of hydrogen in Pd core/Pt shell cubo-octahedral nanoparticles of 55 and 147 atoms. We have explored all the possible sites available for hydrogen loading. The relative stability of H in the different sites is calculated and discussed in terms of the local geometrical and chemical environments. As a general trend, the most stable absorption sites are pyramidal interstices at the interface offering a volume for H around 2×2.60 3, with a moderate atomic rearrangement upon H insertion and in which the H atom maximizes the number of Pd neighbors. Our theoretical findings give support to the recent hydrogen pressure-composition isotherms and NMR measurements carried out in this type of bimetallic nanoparticle. © 2011 American Physical Society.
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Submitted on : Thursday, April 15, 2021 - 11:54:37 AM
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A. Lebon, A. García-Fuente, A. Vega, F. Aguilera-Granja. Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles. Physical Review B, 2011, 83 (12), ⟨10.1103/PhysRevB.83.125427⟩. ⟨hal-03198960⟩



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