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

doi:10.1016/j.cplett.2021.139259

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

Mechanical Engineering Science

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Article number	139259
Journal	Chemical Physics Letters
Volume	787
DOIs	https://doi.org/10.1016/j.cplett.2021.139259
Publication status	Published - Jan 2022

Keywords

DFT
Kinetic analysis
NO
Semi-coke
Thermodynamic analysis

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2021.139259

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title = "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.",

keywords = "DFT, Kinetic analysis, NO, Semi-coke, Thermodynamic analysis",

author = "Ruinan Wang and Xingxing Cheng and Shengying Yue and Jen, {Tien Chien} and Preetam Singh and Zhiqiang Wang",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2022",

month = jan,

doi = "10.1016/j.cplett.2021.139259",

language = "English",

volume = "787",

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TY - JOUR

T1 - Effect of bonding state of single atom iron on semi-coke on reduction of NO

T2 - A DFT study

AU - Wang, Ruinan

AU - Cheng, Xingxing

AU - Yue, Shengying

AU - Jen, Tien Chien

AU - Singh, Preetam

AU - Wang, Zhiqiang

PY - 2022/1

Y1 - 2022/1

N2 - 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.

AB - 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.

KW - DFT

KW - Kinetic analysis

KW - NO

KW - Semi-coke

KW - Thermodynamic analysis

UR - http://www.scopus.com/inward/record.url?scp=85121229022&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2021.139259

DO - 10.1016/j.cplett.2021.139259

M3 - Article

AN - SCOPUS:85121229022

SN - 0009-2614

VL - 787

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 139259

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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