Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study

Abstract

Three different adsorption states of iron on SC were proposed to compare their catalytic reduction capabilities for NO. Through reaction path analysis, it was found that the decomposition of N2O is barrierless. Moreover, through the thermodynamic and kinetic analysis to compare the reaction activation energy and the reaction rate constant, we concluded that the catalytic reduction effect of NO when iron atom adsorbed on SC (especially in the monovacancy SC) in a bonded form is better than that when iron atom adsorbed on SC in a non-bonded form. © 2021 Elsevier B.V.