Statistics of reactive ensembles on regular surfaces: application to benzene from acetylene on Pd(111)

Abstract

A simple model is proposed for calculating the reaction yield of a surface reaction of molecules chemisorbed on regular surfaces. An application to benzene from acetylene tricyclization on Pd(111) is performed. The analysis relies on random adsorption of acetylene on the clean crystal surface. The benzene yield is calculated in terms of the acetylene coverage. Analytical results are compared with computer simulation ones and experimental data. The predicted value for the maximum reaction efficiency as well as the behaviour as a function of the acetylene coverage are in fair agreement with experimental measurements.