Investigation of adsorption behavior of eriochrome black T on mesoporous silica aerogel: experimental and molecular modeling studies
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Tarih
2024
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Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Remediating organic dye pollution remains a concern in contemporary water management practices. Developing low-cost and high-surface-area adsorbents synthesised by nanotechnology to eliminate organic dyes is an essential issue in water treatment. Recently, silica aerogels, a kind of nanomaterials, have been investigated as adsorbents due to their high porosity, high surface area, and low cost. This study aimed to synthesize and characterize tetraethoxysilane (TEOS)-based silica aerogel (SA) to assess its efficacy in removing eriochrome black T (EBT), which is a potentially hazardous dye. Based on adsorption studies, the optimal adsorption conditions were found to be 0.2 g adsorbent dosage, pH 2, 120 min contact time, 10 mg L-1 initial EBT concentration, and a temperature of 40 degrees C. The adsorption data were best fitted with a remarkably high correlation coefficient of R2 = 0.999 in the pseudo-second-order model. According to the results of the adsorption isotherm model analysis, the R2 values for the Temkin, Freundlich, and Langmuir models were determined to be 0.971, 0.935, and 0.954, respectively, particularly at the optimally determined temperature of 40 degrees C. Thermodynamically, the process is exothermic and spontaneous. In addition to experimental studies, the WB97x-D level of the Density Functional Theory was used to elucidate the detailed adsorption mechanism between SA and EBT in the water phase. The experimental results are consistent with the computational parameters describing the primary adsorption mechanism, including physisorption processes via electrostatic attraction, van der Waals interactions, and hydrogen bonding.
Açıklama
Anahtar Kelimeler
Water treatmentAnionic dyeTEOS-based SACharacterizationDFT calculations, Anionic Dye, TEOS-based SA, Characterization, DFT Calculations
Kaynak
Ulusal Çevre Bilimleri Araştırma Dergisi
WoS Q Değeri
Q3
Scopus Q Değeri
Cilt
27
Sayı
1
