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

Ruinan Wang,Xingxing Cheng,Shengying Yue,Tien-Chien Jen,Preetam Singh,Zhiqiang Wang

Chemical Physics Letters（2022）

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摘要

•The second stage (N2O → N2) can be considered as barrierless by DFT calculation.•The iron adsorbed on the SC in bonding form have a good NO reduction efficiency.•The iron atom bonded on the monovacancy SC has the lowest activation energy.

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关键词

NO,Semi-coke,DFT,Thermodynamic analysis,Kinetic analysis

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