Computational chemistry and theory of chemical reactions
704 O'Brian Hall
Buffalo NY, 14260
Phone: (716) 645-1744
Fax: (716) 645-3822
We are currently investigating processes which involve molecular hydrogen as a catalyst using varius theoretical protocols. We called these processes and underlying mechanisms as dihydrogen catalysis’ (DHC) with somewhat broader meaning of the term including also topologically similar reactions assisted by transition metal dihydrides and dihydrogen complexes – the activated dihydrogen species. DHC concept and corresponding mechanisms are believed to operate in any systems involving the metabolism of H2 such as hydrogen-assisted catalytic decay of radicals in irradiated polymers, hydrogen spillover, nitrogen fixation, high-pressure hydroprocessing, and hydrogen storage. A related topic of interest is the hydrogenation mechanism of olefins by photochemically and thermally activated transition metal complexes.
Our research activity is also focused on the thermochemistry and fundamentally based kinetics of the pyrolysis of lignin for bio-oil. We are developing detailed pressure-dependent kinetic models and compound mechanisms for combustion of energetic materials and oxidation of conventional fuel components - large alkanes, iso-octane (branched systems), cycloparaffins and arenes. One of our collaborative projects involves the mechanism and kinetics of the atmospheric oxidation of hydrophobic aerosol coatings, which is important in air pollution in urban areas and in regulating climate.