Adsorption of CO2 and H2 on Cu and Zn Micro-Cluster Surfaces Studied by Quantum Chemistry and Theory of Absolute Reaction Rates
Hiroaki Kuze, Shin’ichiro Okude
DOI: 10.4236/ojpc.2011.13015   PDF   HTML     5,679 Downloads   10,092 Views   Citations


Statistical mechanics and semi-empirical molecular orbital theory (PM6) are used to calculate the surface coverage of CO2 and H2 molecular species chemically adsorbed on the surface of Cu and Zn micro clusters. The calculation shows that CO2 is adsorbed well both on the surface of Cu and Zn micro clusters. Although H2 is adsorbed well on the surface of Zn micro clusters, H2 absorption on the surface of Cu micro clusters is much more limited in the pressure range of 20 - 100 atm and temperature range of 200 - 1000 K. Reaction rates are also estimated for some chemical adsorption process of H2 gas using theory of absolute reaction rates. It is found that the values of the reaction rate calculated in the present paper agree reasonably well with the experimental values.

Share and Cite:

H. Kuze and S. Okude, "Adsorption of CO2 and H2 on Cu and Zn Micro-Cluster Surfaces Studied by Quantum Chemistry and Theory of Absolute Reaction Rates," Open Journal of Physical Chemistry, Vol. 1 No. 3, 2011, pp. 109-117. doi: 10.4236/ojpc.2011.13015.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] IPCC Fourth Assessment Report.
[2] NEDO Report of Renewable Energy Technology [in Japanese].
[3] M. Saito, T. Fujitani, M. Takeuchi and T. Watanabe, “Development of Copper/Zinc Oxide-Based Multicomponent Catalysts for Methanol Synthesis from Carbon Dioxide and Hydrogen,” Applied Catalysis A: General, Vol. 138, No. 2, 1996, pp. 311-318. doi:10.1016/0926-860X(95)00305-3
[4] T. Imai, S. Yasutake, K. Kuroda, M. Hirano and T. Akano, “Mitsubishi Jyuko Gihiou,” Technical Report of Mitsubishi Heavy Industries, LTD., Vol. 35, No. 6, 1998. [in Japanese].
[5] K. Ushikoshi, Kobe Steel Engineering Reports, Vol. 47, No. 3, 1997. [in Japanese].
[6] H. Nakatsuji and Z.-M. Hu, “Mechanism of Methanol Synthesis on Cu(100) and Zn/Cu(100) Surfaces: Comparative Dipped Adcluster Model Study,” International Journal of Quantum Chemistry, Vol. 77, No. 1, 2000, pp. 341-349. doi:10.1002/(SICI)1097-461X(2000)77:1<341::AID-QUA33>3.0.CO;2-T
[7] M. Takagawa and M. Ohsugi, “Study on Reaction Rates for Methanol Synthesis from Carbon Monoxide, Carbon Dioxide, and Hydrogen,” Journal of Catalist, Vol. 107, No. 1, 1987, pp. 161-172. doi:10.1016/0021-9517(87)90281-8
[8] H. Eyring, “The Theory of Rate Process I,” Yoshioka Shoten, Tokyo, 2000. [in Japanese].
[9] R. Kubo, “Daigaku Enshuu Toukei Netsu Rikigakutoukei Rikigaku (Problems of Statistical Mechanics and Thermo Dynamics for Exercise in University),” Shokabo, Tokyo, 1961. [in Japanese].
[10] S. Okude, F. Matsushima, H. Kuze and T. Shimizu, “Molecular Beam Studies of Thermal Decomposition of Glycine on Solid Surfaces,” Japanese Journal of Applied Physics, Vol. 26, 1987, pp. 627-632. doi:10.1143/JJAP.26.627
[11] J. J. P. Stewart, “Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements,” Journal of Molecular Modeling, Vol. 13, No. 12, 2007, pp. 1173-1213. doi:10.1007/s00894-007-0233-4
[12] R. O. Freire and A. M. Simas, to be submitted.
[13] M. J. S. Dewar and H. S. Rzepa, “Ground States of Molecules. 39. MNDO Results for Molecules Containing Beryllium,” Journal of the American Chemical Society, Vol. 100, No. 3, 1978, pp. 777-784. doi:10.1021/ja00471a020
[14] S. Okude, “Calculation on Empirical Model of Chemical Properties of Phosphate Glass for MOS Capacitor,” Japanese Journal of Applied Physics, Vol. 44, 2005, pp. 3175-3176. doi:10.1143/JJAP.44.3175
[15] A. Sierraalta, R. A?ez, L. Diaz and R. Gomperts, “Interaction of CO Molecule with Au/MOR Catalyst: ONIOM-PM6 Study, Active Sites, Thermodynamic and Vibrational Frequencies,” The Journal of Physical Che- mistry A, Vol. 114, No. 25, 2010, pp. 6870-6878. doi:10.1021/jp102458p
[16] H. Kagawa, H. Kikuchi, G. Qi and T. Ogihara, Journal of Computer Chemistry, Vol. 9, 2010, pp. 37-42.
[17] M. de la Reforma, ECS Transaction, Vol. 20, 2009, pp. 507-517.
[18] H. Deuss and A. van der Avoird, “Model for Dissociative H2 Chemisorption on Transition Metals,” Physical Re- view B, Vol. 8, No. 6, 1973, pp. 2441-2444. doi:10.1103/PhysRevB.8.2441

Copyright © 2020 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.