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A Density Functional study predicting a heterogeneous-catalyzed reactiongiving rise to biodiesel, was performed. Triacetin was used as a model oftriglyceride in the presence of an Au(111) surface as the heterogeneouscatalyst substrate. Explicit methoxy molecules were implemented as an alcoholsolvent to understand the reaction trajectory along the well known three-steptransesterification process. It was found that the reactants and products inthe three-step processes are adsorbed to the Au substrate through non-covalentinteractions of the electrostatic-type, which are also mediated by a van derWaals attraction. The density of states indicate that the electronic structurenature of Au is preserved after the interaction with the organic moieties. Thismay be addressed to an enhanced stability of the Au(111) catalyst through theoverall reaction. A charge transfer analysis also reveals that the Au surfaceoxidation is also responsible for the transesterification of triacetin andevidences that molecular gold plays an important role in this catalyticprocess. Such results may provide fundamental insights into the design ofheterogeneous catalysts for biodiesel production.

Density Functional study on the transesterification of triacetin  assisted by cooperative weak interactions via a gold heterogeneous catalyst:  Insights into Biodiesel production mechanisms