Scholarlink

<p>A metal oxide nanoadsorbent was synthesized using a straightforward, cost-effective procedure and evaluated for its effectiveness in removing a phenolic contaminant from water. The as-prepared material exhibited a hexagonal crystal arrangement, alongside a specific surface area of approximately 80&#xa0;m²/g and a pore volume of 0.3&#xa0;cm³/g. Scanning electron microscopy revealed predominantly hexagonal grains and lamellar fibers, containing about 43.3% metal and 56.0% oxygen. Under optimal operating conditions (pH 8.0 and an adsorbent dosage of 3.33&#xa0;g/L), the contaminant uptake reached 88&#xa0;mg/g. Kinetic analyses identified the Avrami fractional order model as the best fit, closely matching experimental uptake and displaying an adjusted R² of 0.9861. Further evaluation via physical-statistical equilibrium models indicated that a monolayer adsorption mechanism provided the most accurate description (R² ≥ 0.95 and low mean square error of 13.64 (mg/g)²), with the adsorbate molecules oriented nearly perpendicular to the surface. Temperature-dependent measurements revealed an increase in adsorption energy, reaching up to 28.41&#xa0;kJ·mol⁻¹. Density functional theory (DFT) simulations showed that the contaminant maintained a perpendicular configuration, with an adsorption energy of − 22.98&#xa0;kcal·mol⁻¹ and a separation distance of 1.934 Å—indicative of coordination interactions. Monte Carlo simulations likewise supported a rapid adsorption process, with an energy of − 23.474&#xa0;kcal mol⁻¹. These findings underscore the potential of this metal oxide nanoadsorbent to remove phenolic contaminants under conditions that closely resemble natural water pH, offering a promising solution for water treatment without extensive pH adjustments.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Efficient elimination of a phenolic contaminant from water via a metal oxide nanoadsorbent: experimental and computational insights

  • 期刊论文

  • 发表日期：

    2026年2月4日

查看全文
  • Younes Dehmani,
  • Dison S. P. Franco,
  • Jordana Georgin,
  • Taibi Lamhasni,
  • Hayat Sadqui,
  • Rachid Oukhrib,
  • Brahim Ibrahimi,
  • Sadik Abouarnadasse,
  • Eder C. Lima,
  • Gunel Imanova,
  • Imran Ali

摘要

A metal oxide nanoadsorbent was synthesized using a straightforward, cost-effective procedure and evaluated for its effectiveness in removing a phenolic contaminant from water. The as-prepared material exhibited a hexagonal crystal arrangement, alongside a specific surface area of approximately 80 m²/g and a pore volume of 0.3 cm³/g. Scanning electron microscopy revealed predominantly hexagonal grains and lamellar fibers, containing about 43.3% metal and 56.0% oxygen. Under optimal operating conditions (pH 8.0 and an adsorbent dosage of 3.33 g/L), the contaminant uptake reached 88 mg/g. Kinetic analyses identified the Avrami fractional order model as the best fit, closely matching experimental uptake and displaying an adjusted R² of 0.9861. Further evaluation via physical-statistical equilibrium models indicated that a monolayer adsorption mechanism provided the most accurate description (R² ≥ 0.95 and low mean square error of 13.64 (mg/g)²), with the adsorbate molecules oriented nearly perpendicular to the surface. Temperature-dependent measurements revealed an increase in adsorption energy, reaching up to 28.41 kJ·mol⁻¹. Density functional theory (DFT) simulations showed that the contaminant maintained a perpendicular configuration, with an adsorption energy of − 22.98 kcal·mol⁻¹ and a separation distance of 1.934 Å—indicative of coordination interactions. Monte Carlo simulations likewise supported a rapid adsorption process, with an energy of − 23.474 kcal mol⁻¹. These findings underscore the potential of this metal oxide nanoadsorbent to remove phenolic contaminants under conditions that closely resemble natural water pH, offering a promising solution for water treatment without extensive pH adjustments.