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Theoretical Study on the Reactions Originating from Solid Char(N): Radical Preference and Possible Surface N2 Formation Reactions

In this work, density functional theory calculations were performed to study the reactions originating from char(N). This study first provides a clear indication of the radical preference order for char(N). The approaching oxygen inhibits the formation of the N–N bond by attracting electron density from the surface nitrogen. On the contrary, CO is beneficial considering its large partial of the electronic distribution. The structure sensitive energies resulting from the electron difference and steric hindrance give us the indication that NCH3, HNC, NH, and NCO are very important in the reduction of char(N) to N2. Furthermore, our calculations suggest that the exothermic surface desorption by about −233.9 kJ/mol is the dominant reaction for N2 formation. It is expected to be competitive with surface migration. The results will provide reliable data required to predict NOx destruction, which will help in design of the low NOx burner to enable the expanded use of coal in China.