A1 Journal article (refereed)
Synergistic pyrolysis of Cellulose/Fe-MOF Composite : A Combined experimental and DFT study on dye removal (2025)
Hegazy, S., Ibrahim, H. H., Weckman, T., Hu, T., Tuomikoski, S., Lassi, U., Honkala, K., & Srivastava, V. (2025). Synergistic pyrolysis of Cellulose/Fe-MOF Composite : A Combined experimental and DFT study on dye removal. Chemical Engineering Journal, 504, Article 158654. https://doi.org/10.1016/j.cej.2024.158654
JYU authors or editors
Publication details
All authors or editors: Hegazy, Sherif; Ibrahim, Hanan H.; Weckman, Timo; Hu, Tao; Tuomikoski, Sari; Lassi, Ulla; Honkala, Karoliina; Srivastava, Varsha
Journal or series: Chemical Engineering Journal
ISSN: 1385-8947
eISSN: 1873-3212
Publication year: 2025
Volume: 504
Article number: 158654
Publisher: Elsevier BV
Publication country: Netherlands
Publication language: English
DOI: https://doi.org/10.1016/j.cej.2024.158654
Publication open access: Openly available
Publication channel open access: Partially open access channel
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/99233
Abstract
We propose the development of an innovative composite material formed through the pyrolysis of oxidized cellulose derived from sawdust, utilizing iron-based MOF as a precursor. This novel material incorporates multiple iron-based components (Fe3O4, Fe3C and Fe0) within a biochar matrix. We employed the composite to adsorb a cationic dye from aqueous solution. Batch adsorption studies explored the effects of pH, contact time, and initial dye concentration. The experimental data fitted well with the pseudo-second-order kinetic model, suggesting chemisorption as the primary mechanism, while equilibrium adsorption results fitted to the Langmuir isotherm model, described monolayer adsorption displaying the highest adsorption capacity (106 mg/g). A fixed-bed column experiment further demonstrated effective removal of methylene blue (MB) dye, achieving an initial breakthrough time of approximately 12 h, and exhibiting an adsorption capacity (qe = 71.14 mg/g) surpassing batch adsorption capacity at the same concentration (qe batch = 52.53 mg/g), signifying the practical utility of the materials. In addition, pyrolysis-derived biochar samples displayed improved total organic carbon (TOC) removal efficiency, with P-Cell-MOF achieving 93 % TOC removal. Density functional theory (DFT) calculations were employed to investigate the binding of MB on the various materials derived from the pyrolysis of cellulose with MOF. The calculations show that MB chemisorbs on both Fe(110) and Fe3C(001) surfaces while only physisorption was observed on Fe3O4(111) and graphene. These computational findings align well with the experimental data and provide an explanation for the enhanced TOC removal observed with the P-Cell-MOF.
Keywords: adsorption; pyrolysis; biochar; density functional theory; water treatment
Free keywords: adsorption; biochar; cationic dye; density functional theory; pyrolysis; metal organic framework; water treatment
Contributing organizations
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- Jane and Aatos Erkko Foundation
Ministry reporting: Yes
VIRTA submission year: 2025
Preliminary JUFO rating: 3