Theory of methane dehydrogenation on Pt{110}(1*2). part II: microscopic reaction pathways for CHx -> Ch(sub x-1) (x=1-3)

Article Abstract:

Microscopic reaction pathways for the transformation of chemisorbed methyl to atomic carbon on Pt {110} (1*2) have been identified using calculations based on density functional theory in combination with a constrained minimization technique. The resulting calculated reaction-energy profile for the conversion of CH3 to CH and ultimately carbon on Pt {110} (1*2) is reported and discussed in terms of previous experimental results obtained for this system.

Methane, Microscope and microscopy, Microscopy

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Ridge-bridge adsorption of molecular oxygen on Pt{110}(1 X 2) from first principles

Article Abstract:

The chemisorption of molecular oxygen on the missing-row reconstructed Pt{110}(1 X 2) surface was investigated using ab inito calculations based on spin-density functional theory. It was found that adsorption in the ridge-bridge site was strongly preferred on energetic grounds, relative to adsorption on the {111} microfacets or in the valley sites of the reconstructed surface.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Oxygen, Platinum, Analysis, Usage, Adsorption

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Mechanisms of initial propane activation on molybdenum oxides: A density functional theory study

Article Abstract:

The first detailed density functional theory study on the mechanism of initial propane activation on molybdenum oxides is reported. It is concluded that activating the methylene C-H bond is 4.7 kcal/mol more favorable than activating the methyl C-H bond.

Hydrogen, Carbon compounds, Molybdenum oxides

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