Microwave-assisted β-cyclodextrin modified calcium-rich biochar for tetracycline removal from wastewater: mechanistic, machine learning, density functional theory calculations and life cycle assessment
11 affiliations
- 1College of Water Hydraulic and Architectural Engineering, Tarim University, Xinjiang, 843300, China
- 2Department of Chemical & Materials Engineering, University of Auckland, Auckland, 1010, New Zealand
- 3Chrono-Environnement, Université Marie et Louis Pasteur, 25000, Besançon, France
- 4Department of Civil and Environmental Engineering, University of Canterbury, Private Bag 4800, Christchurch, 8140, New Zealand
- 5Department of Chemistry, University of Saskatchewan, 110 Science Place, Room 165 Thorvaldson Bldg., Saskatoon, SK, S7N 5C9, Canada
- 6Environmental and Atmospheric Sciences Research Group, Scientific Research Center, Al-Ayen University, Thi-Qar, Nasiriyah, 64001, Iraq
- 7Faculty of Applied Sciences, Universiti Teknologi MARA, 40450, Shah Alam, Selangor, Malaysia
- 8Department of Biotechnology & Medical Engineering, National Institute of Technology Rourkela, Rourkela, 769008, India
- 9Centre for Advanced Chemistry, Institute of Research and Development, Duy Tan University, Da Nang, 550000, Vietnam
- 10Faculty of Environmental Chemical Engineering, Duy Tan University, Da Nang, 550000, Vietnam
- 11College of Chemistry and Materials Science, Inner Mongolia Minzu University, Tongliao, 028000, Inner Mongolia, China
Abstract
The removal of antibiotics from water using sustainable and cost-effective methods remains an environmental challenge. In this study, cotton-stalk biochar (CBC) was used as a substrate and waste eggshells as a calcium source to prepare a β-cyclodextrin-functionalized adsorbent (Ca@CBC/β-CD) via microwave-assisted crosslinking. The obtained material was used for tetracycline (TC) removal from water. Experimental results showed that Ca@CBC/β-CD exhibited the best adsorption performance at approximately pH = 6, and the adsorption kinetics were well described by the pseudo-second-order model. The adsorption isotherm followed the Langmuir model, with the maximum adsorption capacity increasing from 142.36 mg g−1 at 25 °C to 161.91 mg g−1 at 45 °C. The adsorbent also showed good tolerance to common coexisting ions and retained about 84–86% of its initial capacity after five regeneration cycles. Spectroscopic characterization combined with density functional theory (DFT) calculations revealed that TC adsorption was governed by the synergistic contribution of Ca2⁺ inner-sphere complexation/surface bridging, β-CD host–guest inclusion, and multi-point hydrogen bonding. Among the tested machine-learning models, the gradient boosting decision tree showed the best predictive performance (test-set R2 = 0.9914) and identified initial concentration, adsorbent dosage, and contact time as the key adsorption factors. Life-cycle assessment further indicated that the preparation stage generated 5.44 kg CO₂-eq per kg adsorbent, with electricity being the primary hotspot. Overall, Ca@CBC/β-CD represents an efficient, reusable, and relatively sustainable adsorbent for TC removal from water.
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BibTeX
@article{liu2026microwaveassisted,
title = {{Microwave-assisted β-cyclodextrin modified calcium-rich biochar for tetracycline removal from wastewater: mechanistic, machine learning, density functional theory calculations and life cycle assessment}},
author = {Chong Liu and Grégorio Crini and Ricardo Bello‐Mendoza and Lee D. Wilson and Ali H. Jawad and Paramasivan Balasubramanian and Xuan Cuong Nguyen and Qingfu Zheng and Fayong Li},
journal = {Biochar},
year = {2026},
month = jul,
doi = {10.1007/s42773-026-00640-w},
url = {https://doi.org/10.1007/s42773-026-00640-w},
note = {CC BY},
}
RIS
TY - JOUR
TI - Microwave-assisted β-cyclodextrin modified calcium-rich biochar for tetracycline removal from wastewater: mechanistic, machine learning, density functional theory calculations and life cycle assessment
AU - Chong Liu
AU - Grégorio Crini
AU - Ricardo Bello‐Mendoza
AU - Lee D. Wilson
AU - Ali H. Jawad
AU - Paramasivan Balasubramanian
AU - Xuan Cuong Nguyen
AU - Qingfu Zheng
AU - Fayong Li
PY - 2026
DA - 2026/07/02
JO - Biochar
DO - 10.1007/s42773-026-00640-w
UR - https://doi.org/10.1007/s42773-026-00640-w
AB - The removal of antibiotics from water using sustainable and cost-effective methods remains an environmental challenge. In this study, cotton-stalk biochar (CBC) was used as a substrate and waste eggshells as a calcium source to prepare a β-cyclodextrin-functionalized adsorbent (Ca@CBC/β-CD) via microwave-assisted crosslinking. The obtained material was used for tetracycline (TC) removal from water. Experimental results showed that Ca@CBC/β-CD exhibited the best adsorption performance at approximately pH = 6, and the adsorption kinetics were well described by the pseudo-second-order model. The adsorption isotherm followed the Langmuir model, with the maximum adsorption capacity increasing from 142.36 mg g−1 at 25 °C to 161.91 mg g−1 at 45 °C. The adsorbent also showed good tolerance to common coexisting ions and retained about 84–86% of its initial capacity after five regeneration cycles. Spectroscopic characterization combined with density functional theory (DFT) calculations revealed that TC adsorption was governed by the synergistic contribution of Ca2⁺ inner-sphere complexation/surface bridging, β-CD host–guest inclusion, and multi-point hydrogen bonding. Among the tested machine-learning models, the gradient boosting decision tree showed the best predictive performance (test-set R2 = 0.9914) and identified initial concentration, adsorbent dosage, and contact time as the key adsorption factors. Life-cycle assessment further indicated that the preparation stage generated 5.44 kg CO₂-eq per kg adsorbent, with electricity being the primary hotspot. Overall, Ca@CBC/β-CD represents an efficient, reusable, and relatively sustainable adsorbent for TC removal from water.
SN - 2524-7867
SN - 2524-7972
ER -