The Influence of NH 3 On Coal Combustion Characteristics and Nitrogen Reaction Pathways with ReaxFF MD Simulation

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Due to the significant impact of NH3/coal co-firing on combustion and greenhouse gas emissions in power plants, it is necessary to study the mechanism of NH3/coal co-firing to provide favorable support for its clean and efficient utilization in power plants in the future. This article uses reactive force field molecular dynamics simulation to study the characteristics of coal combustion and NH3/coal co-firing in the temperature range of 2400–3600 K and with a co-firing ratio of 0%-50%. The focus is directed on the effects of temperature and NH3 co-firing ratio on the release of the carbon containing gases and nitrogen containing gases. The results indicate that NH3 promotes coal combustion by providing free radicals such as H, NH, and NH2 to attack the bonds of coal. As the temperature increases, the rate of gas production continues to increase, and the total amount of CO and CO2 produced increases. With the increase of NH3 co-firing ratio, the amount of NOx increases significantly, the total amount of CO2 and CO decreases, and the ratio of CO/CO2 increases. Compared to NH3 co-firing ratio, temperature has a greater impact on C-C bond cleavage. The activation energies for C-C bond cleavage in coal combustion and 20% NH3/coal co-firing were determined to be 134.3 kJ/mol and 116.2 kJ/mol, respectively, using a first-order kinetic model. The reaction pathways of NO and N2 generation and NO reduction during NH3/coal co firing process have been revealed to provide a theoretical basis for achieving low nitrogen oxide emission technology.

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