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The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the implementation in solar cells has become a subject of intense research in the last years. The present work is a systematic study at B3LYP level of theory performed...
A Density Functional study predicting a heterogeneous-catalyzed reaction to obtain biodiesel was performed. Triacetin simulated triglycerides in the presence of an Au(111) surface as the heterogeneous catalyst. Methoxy was implemented as alcohol solvent to understand the reaction trajectory along a three-step transesterification process. Reactants and products in the three-step process are adsorbed...
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