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

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

Han

Diao

Wang

et al. 2004

J. Phys. Chem. B

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Theoretical Analysis of the Nature of Hydrogen at the Electrochemical Interface Between Water and a Ni(111) Single-Crystal Electrode

Taylor

Kelly

Neurock

2007

J. Electrochem. Soc.

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The adsorption, absorption, and diffusion of hydrogen on and into metals are elementary processes that are important to a wide variety of electrochemical and corrosion processes. Ab initio gradient corrected density functional theoretical calculations were carried out in order to probe these processes for hydrogen at the aqueous∕Ni(111) interface under well-defined electrochemical conditions. The binding of hydrogen on Ni(111) in the presence of water is considered using a fully atomistic model of the solution environment. We calculate the changes in hydrogen binding energy due to the presence of water at the interface, as well as due to changes in applied potential and surface charge. Binding energies for hydrogen at the hexagonally close-packed and octahedral sites shifted endothermically as the potential was made more anodic, indicating that reductive partial charge transfer occurs. Conversely, hydrogen binding at the tetrahedral site was found to be partially oxidizing. The calculation of vibrational modes allowed the extrapolation of ab initio results to room temperature conditions. Surface Pourbaix diagrams were constructed to predict the chemical states of hydrogen obtained over a Ni(111) single-crystal surface as a function of pH and potential. These calculations indicate that the Tafel recombination mechanism is not active for Ni(111) at 300K , but rather the hydrogen evolution reaction proceeds by the Heyrovsky mechanism following a very short potential span of underpotential deposited hydrogen as one scans the surface cathodically. These results apply to an ideal (111) single-crystal surface in the absence of surface impurities and adsorbed ions (other than hydrogen).

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

Cited by 2 publications

References 14 publications

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

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

Theoretical Analysis of the Nature of Hydrogen at the Electrochemical Interface Between Water and a Ni(111) Single-Crystal Electrode

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