Computational Modeling to Explore Solvent and Dynamic Effects in Molecular, Nano and Solid Catalysis

Identifier:  TDX:3874

Handle: https://hdl.handle.net/20.500.11797/TDX3874

Authors:  Salom Català, Antoni

Abstract:
Computational chemistry helped the scientific community to understand and improve chemical processes known long time ago. Specifically, in the field of catalysis, computational chemistry favors the improvement and development of new catalysts, making important processes more efficient and sustainable. This thesis is devoted to analyzing and study the effects of the solvent and dynamic phenomena in several catalytic processes. In Chapter 2, we have studied the influence of the solvent acidity and the ligand on the selective telomerization of isoprene catalyzed by Pd organometallic complexes within the density functional theory. Chapter 3 is devoted to fundamentally analyze the interactions between several Rh nanoparticles with different phosphine ligands, considering the coverage effects of the geometry and electronic structure. Moreover, the dynamic effects of the solvent on these interactions have been analyzed by means of ab initio molecular dynamic techniques. In Chapter 4, we propose a plausible mechanism to explain the selectivity observed experimentally for the hydrogen/deuterium exchange reaction of several phosphine ligands catalyzed by Rh and Ru nanoparticles. Finally, Chapter 5 is devoted to the development of a ReaxFF reactive force field to study the propane dehydrogenation reaction to obtain propene catalyzed by Pt surfaces and nanoparticles.