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

has been cited by the following article:

• TITLE: Adsorption of CO2 and H2 on Cu and Zn Micro-Cluster Surfaces Studied by Quantum Chemistry and Theory of Absolute Reaction Rates

  AUTHORS: Hiroaki Kuze, Shin’ichiro Okude

  KEYWORDS: Surface Reaction, CO2, Hydrogen, Global Warming, Catalys

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.1 No.3, November 25, 2011

  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.