A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations
Article Abstract:
The experiments were conducted by using the gradient density function theory calculations on the adsorption and thermally activated diffusion pathways of hydrogen on the {111} surfaces of Ni, Pd and Pt. The results show that the calculated adsorption and activation energies are in good agreement with experimental investigations of the structure, energetics, and diffusion properties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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The CO/Pt(111) puzzle
Article Abstract:
The study made is to rectify published theoretical literature concerning carbon monoxide binding on Pt(111). Many studies states or imply that density functional theory favors adsorption in atop sites.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
User Contributions:
Comment about this article or add new information about this topic:
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