Theoretical studies on molecular adsorption and selective hydrogenation catalysts

Identificador:  TDX:2613

Handle: https://hdl.handle.net/20.500.11797/TDX2613

Autors:  Vargas fuentes, Crisa

Resum:
This dissertation is basically divided in two main blocks performed by means of Density Functional Theory, i.e. Molecular Adsorption and Promoters in the Selective Hydrogenation of Alkynes in Mixtures. The former describes an analysis of the behaviour of a number of organic molecules (C2H2, C2H4, CH2O, CHN, CH4O, and CO2H2) and fragments (CH3O, and CO2H) adsorbed on four different facets, (100), (110), (111), and (211), of the stable fcc crystallographic structure of eight monometallic systems (Pd, Pt, Rh, Ir, Cu, Ni, Ag, and Au), moreover testing various sites on each surface. Promoters in the Selective Hydrogenation of Alkynes in Mixtures has been studied from the investigation of the roles of the different components in the legendary Lindlar catalyst in the first place, and then palladium with other possible co-catalysts besides lead, making a comparison between them and also with the clean palladium catalyst.