Behavior of a funcionalized polyoxometalate in solution: theoretical study of molecular dynamics and DFT on the effect of organic countercations on redox properties.

Identifier:  TFG:2574

Handle: https://hdl.handle.net/20.500.11797/TFG2574

Authors:  Masip Sánchez, Albert

Abstract:
formation of H2 to use it as a renewable and biosustainable fuel has been the subject of study in recent years. It has been shown that polyoxometalates are a very interesting alternative to catalyse this reaction in acidic environment and that its redox chemistry is directly related to its catalytic power. The theoretical study based on molecular dynamics calculations is presented allows knowing the behaviour in an organic solvent of a functionalized Wells-Dawson type tungsten polyoxometalate in the presence of different organic counter ions in N,N-dimethylformamide. Computational results have been found that would explain why, according to the present counter ion, the oxidizing power of the polyoxometalate can vary, specifically that with tetramethylammonium and tetraethylammonium the electron gain is more favourable than in the presence of tetrabutylammonium. In short, the nature of the different counter ions determine the energy of the molecular orbitals of polyoxometalate and also their diffusion in the medium, two characteristics that govern the oxidizing power of this.