Nguyen Thi Thu Ha

THEORETICAL STUDY ON HYDROGENATION OF CARBON MONOXIDE TO METHANOL ON CO (111) SURFACE

DOI: 10.6060/tcct.20165912.5480
Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2016. V. 59. N 12. P. 17-21

The hydrogenation reaction of carbon monoxide (CO) to methanol (CH3OH) on the
Co (111) surface was investigated using density functional theory and a climbing image nudged elastic bond (CI-NEB) method. The results obtained indicate that carbon monoxide and hydrogen are easily adsorbed on the catalyst surface. The results also showed that the process of adsorbing CO and H2 does not involve a transition state. A possible reaction pathway for the transformation of CO to CH3OH was proposed. The activation energies of each step were also calculated.

Key words: hydrogenation, carbon monoxide, methanol, adsorption, mechanism, density func-tional theory, climbing image nudge elastic bond

REFERENCES

2016, Т. 59, № 12, Стр. 17-21

A STUDY ON THE REDUCTION OF COMPOUNDS CONTAINING NITROGEN-OXYGEN BOND ON SKELETAL NICKEL IN AQUEOUS SOLUTIONS OF 2-PROPANOL

DOI: 10.6060/tcct.20165911.5447
Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2016. V. 59. N 11. P. 33-39.

It was experimentally established that the amounts of hydrogen absorbed from gase-ous phase at the hydrogenation of nitrobenzene and nitrosobenzene on skeletal nickel in aqueous 2-propanol do not correspond to the stoichiometry of the reaction. Acetic acid or sodium hydroxide additions into the aqueous solutions of 2-propanol act differently on the rate of the nitro-, nitroso- and azoxybenzene hydrogenation. During the reaction the reversi-ble or irreversible oxidation of the catalyst surface can take place. The adsorption of aniline does not take place on oxidized catalyst surface.

Key words: nitrobenzene, nitrosobenzene, azoxybenzene, aniline, skeletal nickel, adsorption, hydrogenation rate, 2-propanol aqueous solutions, acetic acid, sodium hydroxide

ЛИТЕРАТУРА

2016, Т. 59, № 11, Стр. 33-39
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