IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v318y2025ics0360544225006024.html
   My bibliography  Save this article

Understanding the effect of sodium on NOx precursors and PAHs formation during coal pyrolysis: A combined experimental and DFT study

Author

Listed:
  • Chen, Yi-Feng
  • Su, Sheng
  • Zhang, Jia-Kai
  • Xiang, Jun
  • Pan, Wei-Guo

Abstract

The effect of Na on NOx precursors and polycyclic aromatic hydrocarbons (PAHs) formation during coal pyrolysis has been researched by thermogravimetry - mass spectrometry and solid-state 13C NMR. A theoretical exploration with density functional theory is performed to investigate the impact mechanism of Na on the conversion among different functional nitrogen, and on the evolution of coal skeleton to NOx precursors and PAHs. Na can promote pyrrolic nitrogen (N-5) cracking while inhibit pyridinic nitrogen (N-6) cracking and to N-5, resulting in the reduction rate of N-5 and the band area ratio of N-6 in NaCl-loaded coal char being higher than those in raw coal char with temperature. Na can also promote oxidized pyridinic nitrogen (N-X) cracking to form N-6, and the carbon condensation of N-6 to quaternary nitrogen (N-Q), leading to the decrease of N-X while increase of N-Q in NaCl-loaded coal char. The H free radicals in the environment are beneficial to the cleavage of N-5 and N-6 to NH3 and HCN, and Na can significantly promote H transfer. Na can also promote NH3 formation (33.41 kcal/mol), while inhibit the cleavage of N-5 and N-6 to HCN (11.40 kcal/mol). Moreover, Na has a promoting effect on the formation of PAHs.

Suggested Citation

  • Chen, Yi-Feng & Su, Sheng & Zhang, Jia-Kai & Xiang, Jun & Pan, Wei-Guo, 2025. "Understanding the effect of sodium on NOx precursors and PAHs formation during coal pyrolysis: A combined experimental and DFT study," Energy, Elsevier, vol. 318(C).
    • Handle: RePEc:eee:energy:v:318:y:2025:i:c:s0360544225006024
    DOI: 10.1016/j.energy.2025.134960
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544225006024
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2025.134960?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to

    for a different version of it.

    References listed on IDEAS

    as
    1. Liukkonen, Mika & Hälikkä, Eero & Hiltunen, Teri & Hiltunen, Yrjö, 2012. "Dynamic soft sensors for NOx emissions in a circulating fluidized bed boiler," Applied Energy, Elsevier, vol. 97(C), pages 483-490.
    2. Chen, Yi-Feng & Su, Sheng & Liu, Tao & Song, Ya-Wei & Wang, Xin & Qing, Meng-Xia & Wang, Yi & Hu, Song & Zhang, Zhong-Xiao & Xiang, Jun, 2022. "Microscopic mechanism and kinetics of NO heterogeneous reduction on char surface: A density functional theory study," Energy, Elsevier, vol. 250(C).
    3. Chen, Yi-Feng & Su, Sheng & Zhang, Liang-Ping & Jiang, Long & Qing, Meng-Xia & Chi, Huan-Ying & Ling, Peng & Han, Heng-Da & Xu, Kai & Wang, Yi & Hu, Song & Xiang, Jun, 2021. "Insights into evolution mechanism of PAHs in coal thermal conversion: A combined experimental and DFT study," Energy, Elsevier, vol. 222(C).
    4. Zheng, Anqing & Li, Luwei & Tippayawong, Nakorn & Huang, Zhen & Zhao, Kun & Wei, Guoqiang & Zhao, Zengli & Li, Haibin, 2020. "Reducing emission of NOx and SOx precursors while enhancing char production from pyrolysis of sewage sludge by torrefaction pretreatment," Energy, Elsevier, vol. 192(C).
    5. Krzywanski, J. & Czakiert, T. & Nowak, W. & Shimizu, T. & Ashraf, Waqar Muhammad & Zylka, A. & Grabowska, K. & Sosnowski, M. & Skrobek, D. & Sztekler, K. & Kijo-Kleczkowska, A. & Iliev, I., 2024. "Towards cleaner energy: An innovative model to minimize NOx emissions in chemical looping and CO2 capture technologies," Energy, Elsevier, vol. 312(C).
    6. Wu, Zheng & Zhang, Yue & Dong, Ze, 2024. "NOx concentration prediction based on multi-channel fused spectral temporal graph neural network in coal-fired power plants," Energy, Elsevier, vol. 305(C).
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Yek, Peter Nai Yuh & Cheng, Yoke Wang & Liew, Rock Keey & Wan Mahari, Wan Adibah & Ong, Hwai Chyuan & Chen, Wei-Hsin & Peng, Wanxi & Park, Young-Kwon & Sonne, Christian & Kong, Sieng Huat & Tabatabaei, 2021. "Progress in the torrefaction technology for upgrading oil palm wastes to energy-dense biochar: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 151(C).
    2. Tan, Peng & Xia, Ji & Zhang, Cheng & Fang, Qingyan & Chen, Gang, 2016. "Modeling and reduction of NOX emissions for a 700 MW coal-fired boiler with the advanced machine learning method," Energy, Elsevier, vol. 94(C), pages 672-679.
    3. Zhao, Chuanjin & Zhang, Hai & Wu, Kunmin & Luo, Saibei & Fan, Weidong, 2025. "Effects of ammonia-coal co-pyrolysis on heterogeneous reduction of NO: Quantum chemical calculations and pyrolytic reduction experiments," Energy, Elsevier, vol. 321(C).
    4. Yang, Dan & Peng, Xin & Ye, Zhencheng & Lu, Yusheng & Zhong, Weimin, 2021. "Domain adaptation network with uncertainty modeling and its application to the online energy consumption prediction of ethylene distillation processes," Applied Energy, Elsevier, vol. 303(C).
    5. Yao, Qiuxiang & Wang, Linyang & Ma, Mingming & Ma, Li & He, Lei & Ma, Duo & Sun, Ming, 2024. "A quantitative investigation on pyrolysis behaviors of metal ion-exchanged coal macerals by interpretable machine learning algorithms," Energy, Elsevier, vol. 300(C).
    6. Zeng, Kuo & Wang, Biao & Xia, Shengpeng & Cui, Chaoxian & Wang, Chenyang & Zheng, Anqing & Zhao, Kun & Zhao, Zengli & Li, Haibin & Isobaev, M.D., 2022. "Towards directional pyrolysis of xylan: Understanding the roles of alkali/alkaline earth metals and pyrolysis temperature," Energy, Elsevier, vol. 254(PA).
    7. Yin, Yanshan & Tu, Jun & Wu, Zhiliang & Wang, Tao & Rahman, Md. Maksudur & Shakir, Mohammad & Qing, Mengxia & Chen, Zhijie & Ni, Bing-Jie & Xuan, Yanni & Peng, Zeping & Liu, Liang, 2025. "Thermal characteristics, kinetics mechanism, and sulfur retention of waste tires and goat manure Co-combustion," Energy, Elsevier, vol. 325(C).
    8. Wang, Zheng & Meng, Xiang & Yang, Jialin & Chen, Mingjie & Leng, Lijian & Li, Hailong & Zhan, Hao, 2025. "Co-combustion of brewery spent grain and coal: optimization strategies and synergistic effects," Energy, Elsevier, vol. 327(C).
    9. Xie, Peiran & Gao, Mingming & Zhang, Hongfu & Niu, Yuguang & Wang, Xiaowen, 2020. "Dynamic modeling for NOx emission sequence prediction of SCR system outlet based on sequence to sequence long short-term memory network," Energy, Elsevier, vol. 190(C).
    10. Dashti, Amir & Noushabadi, Abolfazl Sajadi & Asadi, Javad & Raji, Mojtaba & Chofreh, Abdoulmohammad Gholamzadeh & Klemeš, Jiří Jaromír & Mohammadi, Amir H., 2021. "Review of higher heating value of municipal solid waste based on analysis and smart modelling," Renewable and Sustainable Energy Reviews, Elsevier, vol. 151(C).
    11. Guo, Zhihang & Wang, Qinhui & Fang, Mengxiang & Luo, Zhongyang & Cen, Kefa, 2014. "Thermodynamic and economic analysis of polygeneration system integrating atmospheric pressure coal pyrolysis technology with circulating fluidized bed power plant," Applied Energy, Elsevier, vol. 113(C), pages 1301-1314.
    12. Jaroslav Moško & Michael Pohořelý & Siarhei Skoblia & Zdeněk Beňo & Michal Jeremiáš, 2020. "Detailed Analysis of Sewage Sludge Pyrolysis Gas: Effect of Pyrolysis Temperature," Energies, MDPI, vol. 13(16), pages 1-12, August.
    13. Ma, Jiao & Feng, Shuo & Zhang, Zhikun & Wang, Zhuozhi & Kong, Wenwen & Yuan, Peng & Shen, Boxiong & Mu, Lan, 2022. "Effect of torrefaction pretreatment on the combustion characteristics of the biodried products derived from municipal organic wastes," Energy, Elsevier, vol. 239(PD).
    14. Han, Zhezhe & Tang, Xiaoyu & Xie, Yue & Liang, Ruiyu & Bao, Yongqiang, 2024. "Prediction of heavy-oil combustion emissions with a semi-supervised learning model considering variable operation conditions," Energy, Elsevier, vol. 288(C).
    15. Hu, Guoqing & Kubota, Chieri & You, Fengqi, 2025. "Cyber physical biological system in controlled environment agriculture for energy optimization: A comprehensive overview, key challenges, and future outlook," Energy, Elsevier, vol. 325(C).
    16. Yang, Hongmin & Kang, Ningning & Chen, Xiangjun & Liu, Yuan, 2023. "Exploring the inhibitory effect of H2O on CO2/CH4 adsorption in coal: Insights from experimental and simulation approaches," Energy, Elsevier, vol. 284(C).
    17. Shreka, Majed & Zhou, Song & Xi, Hongyuan & Zhang, Tianpeng & Zhu, Yuanqing & Feng, Yongming, 2025. "A comparison between plasma single and double dielectric barrier discharge reactors in terms of electrical characterization and products generation for methane slip oxidation application," Energy, Elsevier, vol. 315(C).
    18. Lv, You & Hong, Feng & Yang, Tingting & Fang, Fang & Liu, Jizhen, 2017. "A dynamic model for the bed temperature prediction of circulating fluidized bed boilers based on least squares support vector machine with real operational data," Energy, Elsevier, vol. 124(C), pages 284-294.
    19. Li, Yukai & Sun, Shaozeng & Feng, Dongdong & Zhang, Wenda & Zhao, Yijun & Qin, Yukun, 2023. "Syngas tempered pulverized coal reburning: Effect of different reaction gas components," Energy, Elsevier, vol. 271(C).
    20. Kuang, Yucen & Xie, Wenhao & Wu, Hongyan & Liu, Xiaoqian & Sher, Farooq & Qiu, Shuxing & Dang, Jie & Zhang, Shengfu, 2024. "Molecular structure of coal macerals and thermal response behavior of their chemical bonds obtained by structural characterizations and molecular dynamics simulations," Energy, Elsevier, vol. 301(C).

    More about this item

    Keywords

    ;
    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:318:y:2025:i:c:s0360544225006024. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.