Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 2. Elementary reaction paths.

Reaction paths for the loss of CO, H2, and H2O from atomistic models of phenolic resin are determined using the hybrid B3LYP approach. B3LYP energetics are confirmed using CCSD(T). The energetics along the B3LYP paths are also evaluated using the PW91 generalized gradient approximation (GGA), the more approximate self-consistent charge density functional tight binding (SCC-DFTB), and the reactive force field (ReaxFF).