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July 4, 2026Biochar3 citationsOpen Access

Microwave-assisted β-cyclodextrin modified calcium-rich biochar for tetracycline removal from wastewater: mechanistic, machine learning, density functional theory calculations and life cycle assessment

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CLChong LiuGCGrégorio CriniRBRicardo Bello-Mendoza

Key Points

  • The study aims to evaluate the effectiveness of a β-cyclodextrin-modified biochar in removing tetracycline from wastewater using a sustainable method.
  • Cotton-stalk biochar was modified with β-cyclodextrin and calcium sourced from waste eggshells via microwave-assisted crosslinking.
  • Adsorption performance was assessed at varying pH levels and temperatures, utilizing spectroscopic characterization and density functional theory calculations for mechanistic insights.
  • Machine learning models were applied to identify key factors influencing adsorption efficiency.
  • Maximum adsorption capacity increased from 142.36 mg g−1 at 25 °C to 161.91 mg g−1 at 45 °C based on the Langmuir model.
  • Gradient boosting decision tree achieved a test-set R2 of 0.9914, identifying initial concentration and adsorbent dosage as critical factors.
  • Preparation stage generated 5.44 kg CO₂-eq per kg adsorbent, highlighting electricity as the main contributor to environmental impact.

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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Cite This Study

Liu et al. (2026) studied this question.

synapsesocial.com/papers/6a48a60a89561a0c2d78e5e6https://doi.org/10.1007/s42773-026-00640-w
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