Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces

Zhang, Ji-Shu; Zhang, Wenxia; Wang, Zexin

doi:10.3866/pku.whxb19960902

Acta Physico-Chimica Sinica

1996

DOI: 10.3866/pku.whxb19960902

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Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces

Ji-Shu Zhang¹,

Wenxia Zhang²,

Zexin Wang³

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Theoretical studies on adsorption and diffusion of hydrogen atom on Pd(311) and Ni(311) stepped surface

Wang

Zhang

2004

Chin. J. Chem.

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The adsorption and diffision of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies indicate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to seong competition and repulsion between hydrogen adatoms.

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Theoretical studies on adsorption and diffusion of hydrogen atom on Pd(311) and Ni(311) stepped surface

Wang

Zhang

2004

Chin. J. Chem.

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Theoretical Study of Adsorption Site and State for Hydrogen Atom on Pd(311)

et al. 2004

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The adsorption of hydrogen atom on open, rough Pd(311) stepped surface is investigated by the five-parameter Morse potential (5-MP) method in detail. Calculated results demonstrate that the frequency of 62.37 meV (56 meV in a HREELS experiment) is attributed to the vibration parallel to the fcc-like 3-fold site along the [23̄3̄] direction. The other calculated results are in good accord with HREELS experiments. Meanwhile, we also obtain the critical characteristics of the subsurface adsorption sites.

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Potential applications of two ultrathin Pd nanowires to the hydrogen economy

Weng

Huang

2012

J. Mater. Chem.

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The structures of two ultrathin Pd nanowires were predicted by the simulated annealing basin-hopping method (SABH) with the tight-binding potential. Their material properties for applications to the hydrogen economy were further examined by density functional theory (DFT) calculation and DFT molecular dynamics (DFT-MD) simulation. In terms of thermal stability, these two Pd nanowires are still very stable at temperatures as high as 400 K. For the dissociation of hydrogen molecules, results show the dissociation is almost barrierless, and their catalytic reactivity is very similar to the Pd bulk material. The thermal stability of the H atom within these Pd nanowires was also investigated by DFT-MD, with results showing that the H atom can only stay within Pd nanowires at temperatures much lower than room temperature (298 K). This phenomenon is very different from that of H atoms within Pd bulk material or other reported nanomaterials, leading to hydrogen embrittlement, the main drawback for Pd materials applications. Our results reveal that these two ultrathin Pd nanowires not only possess the same excellent catalytic activity for hydrogen molecules as the bulk Pd material or other Pd nanomaterials, but also avoid the hydrogen embrittlement plaguing Pd bulk materials, which is the main limit to its applications in such things as hydrogen purification, storage, and detection.

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Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces

Cited by 3 publications

References 0 publications

Theoretical studies on adsorption and diffusion of hydrogen atom on Pd(311) and Ni(311) stepped surface

Theoretical studies on adsorption and diffusion of hydrogen atom on Pd(311) and Ni(311) stepped surface

Theoretical Study of Adsorption Site and State for Hydrogen Atom on Pd(311)

Potential applications of two ultrathin Pd nanowires to the hydrogen economy

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