The cluster approach to molecular heterogeneous catalysis

Density functional theory enables quantitative computational analysis of reaction intermediates. The cluster approach makes application to heterogeneous catalysis possible. Two cases, one from transition metal catalysis, the other from zeolite catalysis will be analyzed. It will be shown that the information obtained on the elementary reaction steps from cluster calculations can be used to predict the overall rate of a catalytic reaction. In transition metal catalysis CH activation and CO oxidation will be discussed. In zeolite catalysis methanol activation and the hydroisomerization of hexane are treated.