Density functional theory study of hydrogen adsorption on Fe(sub 5)C(sub 2)(001), Fe(sub 5)C(sub 2)(110), and Fe(sub 5)C(sub 2)(100)

Article Abstract:

Density functional theory calculation was carried out for hydrogen adsorption on the (001), (110), and (100) surfaces of Fe(sub 5)C(sub 2) and found that the most stable hydrogen species is C(sub S)H at 1/3 and 2/3 monolayer (ML) on (001). On the metallic Fe(Sub 5)C(sub 2)(100) surface which lacks surface carbon atoms on the surface monolayer, dissociated hydrogen is found at 1/2 ML, while both dissociated hydrogen and activated H(sub 2) are found at 1 ML.

Iron compounds, Carbon compounds, Atomic properties

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Density function theory study of CO adsorption on Fe3O4(111) surface

Article Abstract:

Density functional theory (DFT) is used to study the CO adsorption on the Fe3O4(111) surfaces, which are considered as active catalysts in water-gas shift reaction. The results have shown that the adsorbed CO can migrate from the on-top site to the bridge site or 3-fold site and the oxidation of CO through surface oxygen atoms is feasible.

Industrial Gas Manufacturing, All Other Miscellaneous Chemical Product and Preparation Manufacturing, Catalysts, Industrial gases, Chemical preparations, not elsewhere classified, Carbon Monoxide, Analysis, Oxidation-reduction reaction, Oxidation-reduction reactions, Adsorption

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