Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

Tong Zhao, Wenli Song, Chuigang Fan*, Songgeng Li, Peter Glarborg, Xiaoqian Yao

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The mechanism of the reaction between char and nitric oxide (NO) on zigzag and armchair edge structures was studied based on density functional theory (DFT). Four possible pathways were presented to illustrate the chemical processes. The results show that the activation step and the release of carbon monoxide (CO) and carbon dioxide (CO2) are the controlling steps in the NO–char reaction. The exothermic chemisorption can release a great deal of energy which can be utilized by the subsequent reactions. The armchair edge is easier to activate (via dehydrogenation) to release CO or CO2 than the zigzag edge, while chemisorption of NO on a zigzag edge releases much more energy than that on an armchair edge. Carbon–oxygen single bond groups (C–O single bond groups) can promote the NO–char reaction by lowering the barrier of activation or producing new active sites via releasing CO2. These results are consistent with the experimental observation that C–O single bond groups can favor the NO–char reaction.
Original languageEnglish
JournalEnergy and Fuels
Volume32
Issue number7
Pages (from-to)7734-7744
ISSN0887-0624
DOIs
Publication statusPublished - 2018

Cite this

Zhao, Tong ; Song, Wenli ; Fan, Chuigang ; Li, Songgeng ; Glarborg, Peter ; Yao, Xiaoqian. / Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction. In: Energy and Fuels. 2018 ; Vol. 32, No. 7. pp. 7734-7744.
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title = "Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction",
abstract = "The mechanism of the reaction between char and nitric oxide (NO) on zigzag and armchair edge structures was studied based on density functional theory (DFT). Four possible pathways were presented to illustrate the chemical processes. The results show that the activation step and the release of carbon monoxide (CO) and carbon dioxide (CO2) are the controlling steps in the NO–char reaction. The exothermic chemisorption can release a great deal of energy which can be utilized by the subsequent reactions. The armchair edge is easier to activate (via dehydrogenation) to release CO or CO2 than the zigzag edge, while chemisorption of NO on a zigzag edge releases much more energy than that on an armchair edge. Carbon–oxygen single bond groups (C–O single bond groups) can promote the NO–char reaction by lowering the barrier of activation or producing new active sites via releasing CO2. These results are consistent with the experimental observation that C–O single bond groups can favor the NO–char reaction.",
author = "Tong Zhao and Wenli Song and Chuigang Fan and Songgeng Li and Peter Glarborg and Xiaoqian Yao",
year = "2018",
doi = "10.1021/acs.energyfuels.8b01124",
language = "English",
volume = "32",
pages = "7734--7744",
journal = "Energy & Fuels",
issn = "0887-0624",
publisher = "American Chemical Society",
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Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction. / Zhao, Tong; Song, Wenli; Fan, Chuigang; Li, Songgeng; Glarborg, Peter; Yao, Xiaoqian.

In: Energy and Fuels, Vol. 32, No. 7, 2018, p. 7734-7744.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

AU - Zhao, Tong

AU - Song, Wenli

AU - Fan, Chuigang

AU - Li, Songgeng

AU - Glarborg, Peter

AU - Yao, Xiaoqian

PY - 2018

Y1 - 2018

N2 - The mechanism of the reaction between char and nitric oxide (NO) on zigzag and armchair edge structures was studied based on density functional theory (DFT). Four possible pathways were presented to illustrate the chemical processes. The results show that the activation step and the release of carbon monoxide (CO) and carbon dioxide (CO2) are the controlling steps in the NO–char reaction. The exothermic chemisorption can release a great deal of energy which can be utilized by the subsequent reactions. The armchair edge is easier to activate (via dehydrogenation) to release CO or CO2 than the zigzag edge, while chemisorption of NO on a zigzag edge releases much more energy than that on an armchair edge. Carbon–oxygen single bond groups (C–O single bond groups) can promote the NO–char reaction by lowering the barrier of activation or producing new active sites via releasing CO2. These results are consistent with the experimental observation that C–O single bond groups can favor the NO–char reaction.

AB - The mechanism of the reaction between char and nitric oxide (NO) on zigzag and armchair edge structures was studied based on density functional theory (DFT). Four possible pathways were presented to illustrate the chemical processes. The results show that the activation step and the release of carbon monoxide (CO) and carbon dioxide (CO2) are the controlling steps in the NO–char reaction. The exothermic chemisorption can release a great deal of energy which can be utilized by the subsequent reactions. The armchair edge is easier to activate (via dehydrogenation) to release CO or CO2 than the zigzag edge, while chemisorption of NO on a zigzag edge releases much more energy than that on an armchair edge. Carbon–oxygen single bond groups (C–O single bond groups) can promote the NO–char reaction by lowering the barrier of activation or producing new active sites via releasing CO2. These results are consistent with the experimental observation that C–O single bond groups can favor the NO–char reaction.

U2 - 10.1021/acs.energyfuels.8b01124

DO - 10.1021/acs.energyfuels.8b01124

M3 - Journal article

VL - 32

SP - 7734

EP - 7744

JO - Energy & Fuels

JF - Energy & Fuels

SN - 0887-0624

IS - 7

ER -