First principles investigation on the two-state reactivity of N-exposure during coal combustion
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DOI: 10.1016/j.fuel.2016.11.030
Abstract: Abstract The two-state reactivity of N-exposure including C N bond dissociation and ring-closure elementary steps are characterized by DFT atomistic modelling. Geometries, energetics and frequencies of equilibrium structures and transition states with pronounced barriers are… read more here.
Keywords: state; reactivity exposure; exposure; two state ... See more keywords