Abstract
DFT calculations with periodic boundary conditions were performed in order to study the esterification/transesterification mechanisms involved in the biodiesel production. The simulation of the adsorptions of acetic acid, methanol and triacetin was carried out on zinc acetate as the catalyst. The adsorption energies of these processes could be obtained and PDOS of the zinc sites and the carboxylate group carbons of the acetic acid and the triacetin were explored for the evaluation of their acidity. The adsorption energies and the reaction barrier of the alkoxide formation showed that the triglyceride adsorption is very likely to occur first in transesterification processes. The barriers also denote that an alkoxide formation from the methanol is not favored and, consequently, a nucleophilic attack from the methanol molecule occurs.
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