Comparative theoretical study of formaldehyde decomposition of PdZn, Cu, and Pd surfaces

Article Abstract:

Density functional slab model calculations are used to study the decomposition of formaldehyde, a key intermediate in methanol decomposition and steam reforming reactions, on planar surfaces of Pd, Cu and PdZn as well as on a stepped surface of PdZn. The experimentally observed small amount of CO, formed during steam reforming of methanol on the Pd/ZnO catalyst, is ascribed to occur at metallic Pd species of the catalyst or at defect sites of PdZn alloy.

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CO adsorption on Pd nanoparticles: density functional and vibrational spectroscopy studies

Article Abstract:

Study was conducted for adsorption of CO on nanosize Pd particles using density functional method and spectroscopically by means of infrared reflection absorption spectroscopy (IRAS) and sum frequency generation (SFG). The calculated results show that adsorption properties of rather small (111) and (001) cluster facets are similar to the properties of the corresponding ideal (infinite) Pd surfaces.

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Reply to "comment on 'combined in situ and infrared kinetic study of the catalytic CO + NO reaction on Pd(111) at pressures up to 240 mbar'"

Article Abstract:

Reply to the comments on the experiment of the adsorption of isocyanate study of catalytic CO + NO reaction on Pd(111) is presented. It is emphasized that the peak position of the band at 2256 cm(super -1) is in good agreement with the NCO asymmetric stretching band for a molecular HNCO species.

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