Computational characterization of the coupling of ethylene and CO2 catalyzed by Pd and Ni

Identifier:  TFG:1680

Handle: https://hdl.handle.net/20.500.11797/TFG1680

Authors:  Eslava Suárez, Marta

Abstract:
This Bachelor’s thesis deals with computational study through the Density Functional Theory method (DFT) for the characterization of all complexes, reagents, products and states of transition for catalytic cycles with catalysts of palladium (Pd) and nickel (Ni) with N-P-hemilavily ligands, in order to achieve the oxidative coupling of carbon dioxide (CO2) and ethylene. The product of this reaction is the sodium acrylate, which has great industrial interest as a starting material to synthesize absorbent polymers of daily use. Moreover to study the effect of the metal center and the differences between the two metals, it has also been investigated for the determining stage of the reaction, which corresponds to the oxidative coupling between ethylene and CO2, the effect of the nature of the ligand, testing under the same conditions, two N-P ligands and a P-P ligand. Additionally, due to computationally this reaction, in terms of energy, is feasible and experimentally low TONs (Turnover Number) are obtained, a study of possible side reactions with the Pd catalyst has been studied, explain this fact, involving triphenylphosphine (PPh3) ligands with a high coordination capacity that come from the catalyst precursor.