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Chemisorption of NO and successive heterogeneous reduction mechanisms on the well-defined char models under carbon/char-CO2 gasification condition were investigated using density functional theory at the B3LYP/6-31G (d) level of theory. The characteristics of gasification process were concluded and incorporated into the theoretical calculations by establishing three gasification char models and taking into account the presence of CO in ambient gas pool. The results indicate that both the configuration of char model and adsorption mode have significant influence on the NO adsorption energy. Intensive gasification surface is likely to be thermally unfavorable and the O-down mode is regarded as the most inactive approach for NO’s adsorbing. Finally, NO heterogeneous reduction mechanisms on the three char models under gasification are proposed based on detailed analysis on thermodynamic data and atomic bond populations

Study on NO Heterogeneous Reduction Mechanism under Gasification Condition