Effect of pre-covered oxygen on the dehydrogenation reactions over copper surface: A density functional theory study

Article Abstract:

The dehydrogenation of five species including C[H.sub.3]OH, C[H.sub.3]O, [H.sub.2]COO, N[H.sub.3] and [H.sub.2]O over clean and oxygen-modified copper surfaces is investigated, using the first-principle density functional calculations within the generalized gradient approximation. The results have shown that the pre-adsorbed oxygen facilitated the dehydrogenation reaction by decreasing the reaction enthalpies and the activation energies.

Primary copper, Secondary nonferrous metals, Usage, Observations, Copper, Dehydrogenation, Density functionals, Density functional theory, Copper (Metal)

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Proton hopping in phosphoric acid solvated nafion membrane: A molecular simulation study

Article Abstract:

The molecular simulation studies of the microstructure and of the proton transport properties of phosphoric acid solvated Nafion membrane showed similar characteristics for hydrogen-bonding regardless of free movement of phosphoric acid while sulfonate was observed to be attached to Nafion backbone.

Phosphatic Fertilizer Manufacturing, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Phosphatic fertilizer industry, Phosphoric Acid

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