Kinetics-assisted design of catalysts for coal liquefaction.

摘要

The thermal and catalytic reactions of 4-(1-naphthylmethyl)bibenzyl (NBBM), a resid and coal model compound, were examined. Hydropyrolysis at 420;The experimental findings and derived mechanistic insights were organized into molecular-level reaction models for NBBM pyrolysis and catalysis. Hydropyrolysis and catalysis reaction families occurring during NBBM hydropyrolysis at 420;Including the catalytic reaction families with those for the pyrolysis model provided a comprehensive NBBM catalytic reaction model and allowed regression of fundamental LFER parameters for the catalytic reaction families. Results from the catalytic reaction model suggest that the energetics of the naphthalene-metal interaction determine the relative surface concentrations of hydrogen and naphthyl-containing molecules, which ultimately determine the activity and selectivity of a catalyst in the NBBM system. The model also allowed specification of the property of an optimal catalyst. Iron, molybdenum and palladium were predicted to be most effective for model compound consumption.