Back to Search
Start Over
The interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+: Experimental study and theory calculation.
- Source :
-
Journal of Molecular Liquids . Mar2021, Vol. 326, pN.PAG-N.PAG. 1p. - Publication Year :
- 2021
-
Abstract
- The maximum adsorption capacities of threonine-montmorillonite (Thr–Mt) composite to Pb2+ and Cu2+ in aqueous solution were higher than that of original sodium-montmorillonite (Na–Mt). Molecular dynamics (MD) simulation and Multiwfn wavefunction program based on density functional theory (DFT) were exploited to probe the interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+. Moreover, for the first time, Independent Gradient Model (IGM) analysis was utilized to decode the interaction essence among Thr, Mt. and Pb2+ or Cu2+ to reveal the removal mechanism of Thr-Mt to Pb2+ and Cu2+. MD results indicated that the arrangement of Thr+ presented a preferred almost vertical orientation, which was consistent with the X-ray diffraction (XRD) result. There was hydrogen bonding between carboxyl group or hydroxy group of Thr+ and Mt. surface. Multiwfn calculation implied that the minimum points of ESP and ALIE were located near the O atoms of hydroxyl group and carboxyl group, which were most likely providing the lone pair electron to form a complex with the metal ion,which was accordance with the result of basin analysis. IGM analysis vividly revealed that O atoms of carboxyl group and hydroxyl group were binding sites, and the interaction between Pb2+ and Na–Mt or Pb2+ and Thr-Mt was stronger than that of Cu2+, which was well consistent with the experimental conclusion. Unlabelled Image • Environmentally friendly threonine-montmorillonite composite was prepared. • Molecular dynamics simulation was used to reveal the intercalation mechanism of Thr+. • Multiwfn program was applied to quantitatively analyze the Thr+ molecule surface. • The microscopic mechanism of Thr-Mt on Pb2+ and Cu2+ were probed via IGM analysis. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01677322
- Volume :
- 326
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Liquids
- Publication Type :
- Academic Journal
- Accession number :
- 148984472
- Full Text :
- https://doi.org/10.1016/j.molliq.2020.115243