Theoretical study of the adsorption of acetylene on the (111) surfaces of Pd, Pt, Ni, and Rh

Article Abstract:

Study was conducted to examine the adsorption of acetylene and hydrogen on the (111) surface planes of Pd, Pt, Ni, and Rh using plane-wave density functional theory and extended Huckel calculations. Hydrogen is found to interact most favorably with 3-fold hollow sites on the surface, although the potential-energy surface is relatively flat for all metals, especially Pt.

Transition metals, Adsorption

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Stabilities of substituted oxametallacycle intermediates: implications for regioselectivity of epoxide ring opening and olefin epoxidation

Article Abstract:

Results show that methyl groups containing bridging carbon atoms when incorporated into oxametallacycles exhibit stability in all the 14 metals analyzed. Data further indicate that kinetic barriers and surface differences of the isomers control the regioselectivity of the reactions.

United States, Statistical Data Included, Research, Usage, Density functionals, Density functional theory, Olefins, Alkenes, Stability, Epoxy compounds

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Low-temperature synthesis of amorphous carbon nanocoils via acetylene coupling on copper nanocrystal surfaces at 468K: A reaction mechanism analysis

Article Abstract:

A new type of amorphous helical carbon nanofibres was synthesized using copper nanocatalysts and an acetylene gas source at 468 K atmospheric temperature. The nanofibres grow mainly through the acetylene coupling to solid polymers on copper nanocrystal surfaces.

Copper compounds, Amorphous semiconductors

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