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

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DOI: 10.4236/ojpc.2011.13015                

Abstract

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.

Keywords

Surface Reaction, CO₂, Hydrogen, Global Warming, Catalys

Conflicts of Interest

The authors declare no conflicts of interest.

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