There is still debate in the literature as to the source and reaction mechanism(s) for the formation of nitrogen-containing intermediates, especially HNCO, during coal and biomass combustion. Such an intermediate results from the breakdown of the fuel-bound nitrogen and can eventually lead to the formation of NOx. In order to gain a deeper understanding on the fundamental chemical reaction pathways for HNCO formation during solid fuels combustion and pyrolysis, electronic structure calculations to investigate the potential energy surface of fuel-nitrogen conversion to HNCO are warranted. This theoretical study discusses results from density functional theory calculations on the thermal degradation of model-fuel compounds that lead to the formation of HNCO.

Theoretical study on the formation of HNCO from the thermal degradation of model-fuel compounds

243rd National Meeting (2012)

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