MODEL PARAMETRIC HAMILTONIANS AND BONDING THEORETICAL TOOLS IN SIMULATION OF CATALYTIC REACTION STEPS - HYDROTREATMENT OF OIL COMPONENTS

Quantum chemistry calculations of hydrocarbons components and hydrogen have been carried out using model surface adsorption sites on aggrega tes and model parametric Hamiltonians. Bader's topological analysis of the charge density in the valence region is used to describe the adso rption site on which reactions may occur. A description of the adsorba te and surface bindings with diatomic binding energies (DBE) and orbit al interactions are presented. Chemisorption and hydrogenation reactio ns of molecular fragments that are intermediates in hydrocarbon format ion on a nickel aggregate were calculated. Also, the growing of hydroc arbon chains and the building of carbonaceous filaments were studied. The modeling of hydrogen dissociation on HDS catalyst was analyzed. In addition, the hydrogenation step of the HDN reaction on a modeled MoS 2 catalyst, employing pyridine as model molecule, is presented.