IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v312y2024ics0360544224033085.html
   My bibliography  Save this article

Selective direct deoxygenation of m-cresol on Heusler alloy catalysts via precise control of electronic structure: An integrated density function theory and microkinetic modeling study

Author

Listed:
  • Zhou, Tao
  • Ma, Shenggui
  • Peng, Qin
  • Liu, Hongying
  • Dou, Tingying
  • Jiang, Xia

Abstract

Directional designing a catalyst with high direct deoxygenation selectivity of Phenols during hydrodeoxygenation (HDO), remains a formidable challenge in cost-effectively converting biomass to bio-fuel and chemicals. Herein, we evaluated for the first time the catalytic performance of Heusler alloy surfaces for HDO process of m-cresol at the atomic scale. The direct deoxygenation (DDO) route of m-cresol on the Co2FeGa (110) surface at 573.15 K exhibited relatively low kinetic (1.20 eV) and thermodynamic (−0.04 eV) barriers, leading to high selectivity (near 100 %) for toluene production. The degree of rate control (DRC) analysis revealed that direct dehydroxylation constituted the rate-limiting elementary reaction. Additionally, by tailoring the Ga and Ge ratio on the Co2FeGa1-xGex (110) surface, an almost linear relationship (R2 = 0.95) was discovered between activation energy of C-OH and the d-band center energy of the Fe element in the unit cell. Both the activation energy of C-OH and d-band center energy of the Fe decreased with increasing Ge/Ga substitution ratio. This research unveils for the first time the catalytic performance of Heusler alloy for the selective direct deoxygenation of m-cresol, but also suggest the possibility tuning d-band center of Heusler alloys to precisely tailor the selectivity of DDO during HDO process.

Suggested Citation

  • Zhou, Tao & Ma, Shenggui & Peng, Qin & Liu, Hongying & Dou, Tingying & Jiang, Xia, 2024. "Selective direct deoxygenation of m-cresol on Heusler alloy catalysts via precise control of electronic structure: An integrated density function theory and microkinetic modeling study," Energy, Elsevier, vol. 312(C).
    • Handle: RePEc:eee:energy:v:312:y:2024:i:c:s0360544224033085
    DOI: 10.1016/j.energy.2024.133532
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544224033085
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2024.133532?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 search for a different version of it.

    References listed on IDEAS

    as
    1. Yi Shao & Qineng Xia & Lin Dong & Xiaohui Liu & Xue Han & Stewart F. Parker & Yongqiang Cheng & Luke L. Daemen & Anibal J. Ramirez-Cuesta & Sihai Yang & Yanqin Wang, 2017. "Selective production of arenes via direct lignin upgrading over a niobium-based catalyst," Nature Communications, Nature, vol. 8(1), pages 1-9, December.
    2. Haohong Duan & Juncai Dong & Xianrui Gu & Yung-Kang Peng & Wenxing Chen & Titipong Issariyakul & William K. Myers & Meng-Jung Li & Ni Yi & Alexander F. R. Kilpatrick & Yu Wang & Xusheng Zheng & Shufan, 2017. "Hydrodeoxygenation of water-insoluble bio-oil to alkanes using a highly dispersed Pd–Mo catalyst," Nature Communications, Nature, vol. 8(1), pages 1-10, December.
    3. Saxena, R.C. & Adhikari, D.K. & Goyal, H.B., 2009. "Biomass-based energy fuel through biochemical routes: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 13(1), pages 167-178, January.
    4. Hu, Xun & Gholizadeh, Mortaza, 2020. "Progress of the applications of bio-oil," Renewable and Sustainable Energy Reviews, Elsevier, vol. 134(C).
    5. Wang Gao & Yun Chen & Bo Li & Shan-Ping Liu & Xin Liu & Qing Jiang, 2020. "Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates," Nature Communications, Nature, vol. 11(1), pages 1-11, December.
    6. Ambursa, Murtala M. & Juan, Joon Ching & Yahaya, Y. & Taufiq-Yap, Y.H. & Lin, Yu-Chuan & Lee, Hwei Voon, 2021. "A review on catalytic hydrodeoxygenation of lignin to transportation fuels by using nickel-based catalysts," Renewable and Sustainable Energy Reviews, Elsevier, vol. 138(C).
    7. Qineng Xia & Zongjia Chen & Yi Shao & Xueqing Gong & Haifeng Wang & Xiaohui Liu & Stewart F. Parker & Xue Han & Sihai Yang & Yanqin Wang, 2016. "Direct hydrodeoxygenation of raw woody biomass into liquid alkanes," Nature Communications, Nature, vol. 7(1), pages 1-10, September.
    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. Zihao Zhang & Qiang Li & Xiangkun Wu & Claire Bourmaud & Dionisios G. Vlachos & Jeremy Luterbacher & Andras Bodi & Patrick Hemberger, 2024. "A solution for 4-propylguaiacol hydrodeoxygenation without ring saturation," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    2. Lv, Wei & Hu, Xiaohong & Zhu, Yuting & Xu, Ying & Liu, Shijun & Chen, Peili & Wang, Chenguang & Ma, Longlong, 2022. "Molybdenum oxide decorated Ru catalyst for enhancement of lignin oil hydrodeoxygenation to hydrocarbons," Renewable Energy, Elsevier, vol. 188(C), pages 195-210.
    3. Zhang, Qiongyin & Xiao, Jun & Hao, Jingwen, 2023. "Cumulative exergy analysis of lignocellulosic biomass to bio-jet fuel through aqueous-phase conversion with different lignin conversion pathways," Energy, Elsevier, vol. 265(C).
    4. Zhang, Chengzhi & Zhang, Xing & Wu, Jingfeng & Zhu, Lingjun & Wang, Shurong, 2022. "Hydrodeoxygenation of lignin-derived phenolics to cycloalkanes over Ni–Co alloy coupled with oxophilic NbOx," Applied Energy, Elsevier, vol. 328(C).
    5. Xiaoqin Si & Rui Lu & Zhitong Zhao & Xiaofeng Yang & Feng Wang & Huifang Jiang & Xiaolin Luo & Aiqin Wang & Zhaochi Feng & Jie Xu & Fang Lu, 2022. "Catalytic production of low-carbon footprint sustainable natural gas," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    6. Al-Jabri, Hareb & Das, Probir & Khan, Shoyeb & AbdulQuadir, Mohammad & Thaher, Mehmoud Ibrahim & Hoekman, Kent & Hawari, Alaa H., 2022. "A comparison of bio-crude oil production from five marine microalgae – Using life cycle analysis," Energy, Elsevier, vol. 251(C).
    7. Sun, Minmin & Zhang, Jianliang & Li, Kejiang & Barati, Mansoor & Liu, Zhibin, 2022. "Co-gasification characteristics of coke blended with hydro-char and pyro-char from bamboo," Energy, Elsevier, vol. 241(C).
    8. Nawaz, Ahmad & Razzak, Shaikh Abdur, 2024. "Co-pyrolysis of biomass and different plastic waste to reduce hazardous waste and subsequent production of energy products: A review on advancement, synergies, and future prospects," Renewable Energy, Elsevier, vol. 224(C).
    9. Attahiru, Yusuf Babangida & Aziz, Md. Maniruzzaman A. & Kassim, Khairul Anuar & Shahid, Shamsuddin & Wan Abu Bakar, Wan Azelee & NSashruddin, Thanwa Filza & Rahman, Farahiyah Abdul & Ahamed, Mohd Imra, 2019. "A review on green economy and development of green roads and highways using carbon neutral materials," Renewable and Sustainable Energy Reviews, Elsevier, vol. 101(C), pages 600-613.
    10. Qi, Jianhui & Zhao, Jianli & Xu, Yang & Wang, Yongjia & Han, Kuihua, 2018. "Segmented heating carbonization of biomass: Yields, property and estimation of heating value of chars," Energy, Elsevier, vol. 144(C), pages 301-311.
    11. Vira Hovorukha & Olesia Havryliuk & Galina Gladka & Oleksandr Tashyrev & Antonina Kalinichenko & Monika Sporek & Agnieszka Dołhańczuk-Śródka, 2021. "Hydrogen Dark Fermentation for Degradation of Solid and Liquid Food Waste," Energies, MDPI, vol. 14(7), pages 1-12, March.
    12. Zhang, Zhikun & Zhu, Zongyuan & Shen, Boxiong & Liu, Lina, 2019. "Insights into biochar and hydrochar production and applications: A review," Energy, Elsevier, vol. 171(C), pages 581-598.
    13. Hu, Hangli & Luo, Yanru & Zou, Jianfeng & Zhang, Shukai & Yellezuome, Dominic & Rahman, Md Maksudur & Li, Yingkai & Li, Chong & Cai, Junmeng, 2022. "Exploring aging kinetic mechanisms of bio-oil from biomass pyrolysis based on change in carbonyl content," Renewable Energy, Elsevier, vol. 199(C), pages 782-790.
    14. Pätäri, Satu & Puumalainen, Kaisu & Jantunen, Ari & Sandstrüm, Jaana, 2011. "The interface of the energy and forest sectors--Potential players in the bioenergy business," International Journal of Production Economics, Elsevier, vol. 131(1), pages 322-332, May.
    15. Goh, Chun Sheng & Lee, Keat Teong, 2010. "A visionary and conceptual macroalgae-based third-generation bioethanol (TGB) biorefinery in Sabah, Malaysia as an underlay for renewable and sustainable development," Renewable and Sustainable Energy Reviews, Elsevier, vol. 14(2), pages 842-848, February.
    16. Xiaoyun Lin & Xiaowei Du & Shican Wu & Shiyu Zhen & Wei Liu & Chunlei Pei & Peng Zhang & Zhi-Jian Zhao & Jinlong Gong, 2024. "Machine learning-assisted dual-atom sites design with interpretable descriptors unifying electrocatalytic reactions," Nature Communications, Nature, vol. 15(1), pages 1-13, December.
    17. M. N. Uddin & Kuaanan Techato & Juntakan Taweekun & Md Mofijur Rahman & M. G. Rasul & T. M. I. Mahlia & S. M. Ashrafur, 2018. "An Overview of Recent Developments in Biomass Pyrolysis Technologies," Energies, MDPI, vol. 11(11), pages 1-24, November.
    18. Perkins, Greg & Bhaskar, Thallada & Konarova, Muxina, 2018. "Process development status of fast pyrolysis technologies for the manufacture of renewable transport fuels from biomass," Renewable and Sustainable Energy Reviews, Elsevier, vol. 90(C), pages 292-315.
    19. Rong, Siteng & Tan, Hongzi & Pang, Zhaobin & Zong, Zhiyuan & Zhao, Rongrong & Li, Zhihe & Chen, Zhe-Ning & Zhang, Ning-Ning & Yi, Weiming & Cui, Hongyou, 2022. "Synergetic effect between Pd clusters and oxygen vacancies in hierarchical Nb2O5 for lignin-derived phenol hydrodeoxygenation into benzene," Renewable Energy, Elsevier, vol. 187(C), pages 271-281.
    20. Kambo, Harpreet Singh & Dutta, Animesh, 2015. "A comparative review of biochar and hydrochar in terms of production, physico-chemical properties and applications," Renewable and Sustainable Energy Reviews, Elsevier, vol. 45(C), pages 359-378.

    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:312:y:2024:i:c:s0360544224033085. 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.