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Adsorption of hydrogen on palladium nanoparticle surfaces
Author(s) -
Han Junliang,
Hu Wangyu,
Deng Huiqiu
Publication year - 2009
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.3068
Subject(s) - adsorption , morse potential , palladium , atom (system on chip) , nanoparticle , particle (ecology) , monolayer , hydrogen , particle size , facet (psychology) , hydrogen atom , materials science , octahedron , hydrogen bond , chemistry , nanocrystal , binding energy , chemical physics , crystallography , nanotechnology , atomic physics , molecule , catalysis , crystal structure , physics , organic chemistry , oceanography , computer science , embedded system , psychology , social psychology , alkyl , big five personality traits , personality , geology
The behaviors of hydrogen (H) adsorbed on the palladium (Pd) nanoparticles (NPs) are examined with the modified analytic embedded‐atom method potentials and MORSE potentials. We study the effects of particle size and H coverage, and compare their adsorption properties of nanoparticle's facets with that of flat surfaces. We simulate the Pd truncated octahedron NPs with atoms from 38 to 2406 and the coverage of adsorbed H up to 1.0 monolayer (ML). Site preferences, adsorption geometries, adsorption energies, and bond lengths of HPd are calculated. We have also calculated the potential energy surface (PES). It is clear that the H atom binding to particle facets is quite stronger than that of flat surfaces when the particle size is smaller than 3.2 nm. We have found a significant variation that adsorption energies ascend gradually with increasing the particle size or surface coverage of H, and the adsorption energy varies about 0.6 eV for (111) facet and 0.3 eV for (100) facet as the coverage up to 1.0 ML. Our results are in reasonable agreement with the experimental values and other calculations. Copyright © 2009 John Wiley & Sons, Ltd.