Direct synthesis of ethyl acetate from ethanol on Cu catalyst is a very promising technology, as it is non-toxic, non-polluting, and non-corrosive to equipment. It is important to understand the reaction mechanism in order to further enhance the catalytic activity.  As such, the ethyl acetate formation from ethanol dehydrogenation on small Cun (n=1, 2, 13) clusters has been investigated using density functional theory (DFT). The optimal adsorption configurations and the adsorption energy for each adsorbate species were carried out. The transition states (TS) for each elementary step was located with the complete LST/QST method. DFT results show the rate-limiting step on Cu and Cu2 is the dehydrogenation of ethanol to ethoxy. For Cu13, the rate-limiting step is ethoxy dehydrogenation to acetaldehyde. This work illustrated that the reaction mechanism depends on the size of Cu clusters. The ethanol conversion efficiency was also obtained using transition state theory.

Theoretical studies of ethyl acetate formation from ethanol on Cu clusters

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.