MOLECULAR MODELING OF AMINE DEHYDROGENATION ON NI(111)

The binding energies of the decomposition products and intermediate su rface species formed on Ni(111) from adsorption of ethylamine (CH3CH2N H2) have been calculated, using semiempirical model based on the exten ded-Huckel theory to calculate the energies of the surface ligands and the gas-phase molecules. The results provide information about the en ergetics of the intermediate surface species which is not directly acc essible experimentally. With this insight we have inferred a decomposi tion pathway which supports the one proposed by a recent experimental study. Furthermore, the calculations suggest a pathway for the hydroge nation to ethylamine (CH3CH2NH2) from coadsorption of acetonitrile (CH 3CN) and hydrogen (H-2) on the surface. This proposal awaits experimen tal examination.