Abstract
• The chemical effect of NO on CH 4 oxidation at high temperature is proposed based on the ReaxFF molecular simulation. • Few NO molecules participated in the dissociation of CH 4 directly. • The presence of NO enhancing CH 4 consumption by converting HO 2 radicals into OH radicals. The effect of NO on methane oxidation in O 2 /NO combustion atmosphere was investigated using reactive molecular dynamics (RMD) calculations. It has been observed that, the conversion of NO could accelerate the oxidation of CH 4 . To provide a detailed description for this phenomenon, the corresponding kinetic behavior of nitrogen-containing compounds were systematically analyzed at atomistic level. It revealed that NO presented a two-fold impact with respect to CH 4 oxidation, on one hand, the presence of NO enhanced CH 4 consumption by converting HO 2 into OH radical; on the other hand, the appearance of NO inhibited CH 4 consumption by catalyzing chain-carrier recombination reaction.
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