STATISTICS OF REACTIVE ENSEMBLES ON REGULAR SURFACES - APPLICATION TOBENZENE FROM ACETYLENE ON PD(111)

A simple model is proposed for calculating the reaction yield of a sur face reaction of molecules chemisorbed on regular surfaces. An applica tion to benzene from acetylene tricyclization on Pd(lll) is performed. The analysis relies on random adsorption of acetylene on the clean cr ystal surface. The benzene yield is calculated in terms of the acetyle ne coverage. Analytical results are compared with computer simulation ones and experimental data. The predicted value for the maximum reacti on efficiency as well as the behaviour as a function of the acetylene coverage are in fair agreement with experimental measurements.