Theoretical studies of selective processes in heterogeneous catalysis

Identifier:  TDX:883

Handle: https://hdl.handle.net/20.500.11797/TDX883

Authors:  García Mota, Mónica

Abstract:
The topic of the Thesis is theoretical studies of selective processes in heterogeneous catalysis. The most relevant theories and tools in the computational field are used: Density Functional Theory, DFT, Statistical Thermodynamics, surface reactivity, etc.<br/>The catalysts employed are monometallic and bimetallic surfaces of transition metals. The main points dealt are: surface characterization, CO oxidation, direct hydrogen peroxide synthesis, study of the dependence on the local structure of the ensemble for the VA synthesis, study of the effect of the catalyst state on the reaction network and analysis of the link between homogenous and heterogeneous gold catalysis in the selective activation of alkynes. The theoretical calculations were performed using the VASP (periodic models) and Gaussian (finite models) codes. The results were compared with experimental evidences when it was possible.