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

1. Subramani V, Gangwal S.K. A Review of Recent Literature to Search for an Efficient Catalytic Process for the Conversion of Syn-gas to Ethanol. Energy Fuels. 2008. V. 22. N 2. P. 814–839. DOI: 10.1021/ef700411x.
2. Rösler S., Obenauf J., Kempe R. A Highly Active and Easily Accessible Cobalt Catalyst for Selective Hydrogenation of C═O Bonds. J. Am. Chem. Soc. 2015. V. 137. N 25. P. 7998–8001. DOI: 10.1021/jacs.5b04349.
3. Hovi J.P., Lahtinen J., Liu Z.S., Nieminen R.M. Monte Carlo study of CO hydrogenation on cobalt model catalysts. J. Chem. Phys. 1995. V. 102. P. 7674-7682. DOI:
4. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996. V. 77. N 18. P. 3865–3868. DOI: 10.1103/PhysRevLett.77.3865.
5. Hamann D.R., Schlüter M., Chiang C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 1979. V. 43. P. 1494–1497. DOI:
6. Henkelman G., Uberuaga B.P., Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000. V. 113. P. 9901-9904. DOI:
7. Soler J.M., Artacho E., Gale J.D,. García A., Junquera J., Ordejón P., Sánchez-Portal D. The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter. 2002. V. 14. P. 2745–2779. DOI:10.1088/0953-8984/14/11/302.

2016, Т. 59, № 12, Стр. 17-21


You will get the pdf-copy of your article by e-mail