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.

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Density functional theory calculations on the interaction of ethene with the {111} surface of platinum

Article Abstract:

The density functional theory calculations on the adsorption of ethene onto the {111} surface of platinum are performed. The adsorption energy is sensitive to the k-point sampling used with low k-point sampling, giving rise to the overestimated adsorption energies close to the values predicted from small cluster calculations

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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.

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