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- W1966888697 abstract "Quantum chemistry calculations of hydrocarbons components and hydrogen have been carried out using model surface adsorption sites on aggregates and model parametric Hamiltonians. Bader's topological analysis of the charge density in the valence region is used to describe the adsorption site on which reactions may occur. A description of the adsorbate and surface bindings with diatomic binding energies (DBE) and orbital interactions are presented. Chemisorption and hydrogenation reactions of molecular fragments that are intermediates in hydrocarbon formation on a nickel aggregate were calculated. Also, the growing of hydrocarbon 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." @default.
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- W1966888697 date "1997-05-01" @default.
- W1966888697 modified "2023-10-14" @default.
- W1966888697 title "Model parametric Hamiltonians and bonding theoretical tools in simulation of catalytic reaction steps. Hydrotreatment of oil components" @default.
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- W1966888697 doi "https://doi.org/10.1016/s1381-1169(96)00496-7" @default.
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