Effect of Equivalence Ratio on Pollutant Formation in CH₄O/H₂/NH₃ Blend Combustion

Abstract

This paper investigates the effect of equivalence ratio on pollutant formation characteristics of CH4O/H2/NH3 ternary fuel combustion and analyzes the pollutant formation mechanisms of CO, CO2, and NOX at the molecular level. It was found that lowering the equivalence ratio accelerates the decomposition of CH4O, H2, and NH3 in general. The fastest rate of consumption of each fuel was found at φ = 0.33, while the rates of CH4O and NH3 decomposition were similar for the φ = 0.66 and φ = 0.4. CO shows an inverted U-shaped trend with time, and peaks at φ = 0.5. The rate and amount of CO2 formation are inversely proportional to the equivalence ratio. The effect of equivalence ratio on CO2 is obvious when φ > 0.5. NO2 is the main component of NOX. When φ X shows a continuous increasing trend, while when φ ≥ 0.66, NOX shows an increasing and then stabilizing trend. Reaction path analysis showed that intermediates such as CH3 and CH4 were added to the CH4O to CH2O conversion stage as the equivalence ratio decreased with φ ≥ 0.5. New pathways, CH4O→CH3→CH2O and CH4O→CH3→CH4→CH2O, were added. At φ ≤ 0.5, new intermediates CHO2 and CH2O2 were added to the CH2O to CO2 conversion stage, and new pathways are added: CH2O→CO→CHO2→CO2, CH2O→CO→CO2, CH2O→CHO→CO→CHO2→CO2, and CH2O→CH2O2→CO2. The reduction in the number of radical reactions required for the conversion of NH3 to NO from five to two directly contributes to the large amount of NOX formation. Equivalent ratios from 1 to 0.33 corresponded to 12%, 21.4%, 34%, 46.95%, and 48.86% of NO2 remaining, respectively. This is due to the fact that as the equivalence ratio decreases, more O2 collides to form OH and some of the O2 is directly involved in the reaction forming NO2.

Keywords

• ternary blend combustion
• equivalent ratio
• NO_X
• ReaxFF MD
• reaction mechanism