On the dehydrogenation of 1- and 2-propanols on Cu(111) surface: A UBI-QEP based approach

Abstract

The method of unity bond index-quadratic exponential potential (UBI-QEP) has been employed to investigate the energetics of routes to adsorption and decomposition of 1- and 2-propanols on Cu(111) plane. Both the clean and pre-adsorbed oxygen containing surfaces have been considered. A mechanism based on the formation or surface alkoxide groups which become more favored in the presence of adsorbed oxygen and further elimination of β-hydrogen to yield exclusively the corresponding aldehyde/ketone is confirmed on the basis of the energy criteria. The latter process is somewhat hindered in the presence or surface oxygen. The early adsorption of water and the lack of H/D scrambling as reported previously have been rationalized.