Noncatalytic Reduction of Nitrogen Oxide and Soot Inhibition during Cocombustion with Biotar: The Molecular Dynamics Modeling Approach.

Cocombustion with biomass tar is a potential method for NO reduction during fossil fuel combustion. In this work, the molecular dynamic method based on the reactive force field was used to study the NO reduction by phenol, which is a typical tar model compound. Results indicate that phenol undergoes significant decomposition at 3000 K, resulting in the formation of small molecular fragments accompanied by the generation of large molecular, network-structured soot particles. At higher temperatures (3500 K), the morphology of the soot produced from phenol decomposition undergoes a certain degree of change. It evolves from a two-dimensional network structure to a three-dimensional particulate structure. Soot particles are significant products of the thermal decomposition process of phenol. NO acts as an oxidant during the phenol decomposition process, significantly inhibiting the formation of soot particles during this process. Phenol also promotes the reduction of NO. The corresponding NO reduction ratios of NO are 52%, 76%, and 89% for 1500, 2000, and 2500 K respectively. CO, HO, and N were the three most important reaction products during phenol-NO interaction. HNO is an important intermediate during the reduction of NO by phenol. The combination of the H radical and NO is the main route for HNO. It can be seen that HNO is quickly produced at the initial stage. The calculated activated energies for NO reduction and phenol oxidation are 30.47 and 50.85 kJ/mol, respectively.