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

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2016, Т. 59, № 12, Стр. 17-21

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