DFT simulation of the adsorption of sodium silicate species on kaolinite surfaces
Source abstract
Abstract
Abstract The adsorption of Si(OH) 4 molecules and the SiO(OH) 3 − anion on kaolinite surfaces was studied using density functional theory (DFT) calculations to investigate the dispersion mechanism of sodium silicate on kaolinite particles. The calculated results demonstrate that Si(OH) 4 and SiO(OH) 3 − primarily adsorb on kaolinite Al-terminated (0 0 1) surfaces. Both Si(OH) 4 and SiO(OH) 3 − bond with the Al-terminated surface by hybridization of the O 2p orbital and H 1s orbital. The unbonded O atom of SiO(OH) 3 − is notably active. The SiO(OH) 3 − anion can add more electrons and form a stronger electrostatic interaction with the Al surface. The adsorption of SiO(OH) 3 − is more stable than the adsorption of Si(OH) 4 . After adsorption of sodium silicate, the surfaces of kaolinite can become more hydrophilic and carry more negative charge. Therefore, the adsorption of silicate species makes the fine particles of kaolinite disperse in aqueous solution more easily.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Clay minerals and soil interactions · Iron oxide chemistry and applications · Adsorption and biosorption for pollutant removal
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. ShouCi · 1992
2. Effect of mechanical and chemical clay removals by hydrocyclone and dispersants on coal flotation10.1016/j.mineng.2009.12.002 ↗
3. Hu · 2004
4. Settling characteristics analysis of coal slime water based on original hardness
5. N-(6-(Hydroxyamino)-6-oxohexyl) decanamide collector: flotation performance and adsorption mechanism to diaspore10.1016/j.apsusc.2015.03.138 ↗
6. Sanjun · 2012
7. Flotation of fluorite from ores by using acidized water glass as depressant10.1016/j.mineng.2013.02.017 ↗
8. Effectiveness of sodium silicate as gangue depressants in iron ore slimes flotation10.1007/s12613-011-0471-4 ↗
9. Depressant effect on titanaugite by silicon-containing depressants
10. Role of dissolved mineral species in selective flotation of smithsonite from quartz using oleate as collector10.1016/j.minpro.2012.09.004 ↗
11. A study on characterization and use of flotation to separate unburned carbon in bottom ash from cayirhan power plant10.1080/15567030903117638 ↗
12. Comparative study of the performance of conventional and column flotation when treating coking coal fines10.1016/j.fuproc.2008.06.012 ↗
13. Chuanyao · 2001
14. 2003 · 245
15. Application of nsoh in fluorite ore flotation and its depressing mechanism
16. Identification of sodium silicate species used as flotation depressants
17. The mechanism of deflocculation of kaolinite by polyanions
18. Electrokinetic and rheological properties of highly concentrated kaolin dispersions: influence of particle volume fraction and dispersant concentration10.1016/j.clay.2010.03.020 ↗
19. Release of ions from kaolinite dispersed in deflocculant solutions10.1016/j.clay.2006.10.002 ↗
20. THe dispersive effect of sodium silicate on kaolinite particles inprocess water: imlications for iron-ore processing10.1346/CCMN.2011.0590302 ↗
21. Computational simulation of adsorption and thermodynamic study of xanthate dithiophosphate and dithiocarbamate on galena and pyrite surfaces10.1016/j.mineng.2013.03.015 ↗
22. DFT study of interactions between calcium hydroxyl ions and pyrite, marcasite, pyrrhotite surfaces10.1016/j.apsusc.2015.07.081 ↗
23. Comparison of multilayer water adsorption on the hydrophobic galena (PbS) and hydrophilic pyrite (FeS2) surfaces: a DFT study10.1021/jp5000478 ↗
24. Adsorption of Pb(II) on the kaolinite (001) surface in aqueous system: a DFT approach10.1016/j.apsusc.2015.02.114 ↗
25. Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations10.1016/j.jhazmat.2015.03.020 ↗
26. Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite (001) surface10.1016/j.apsusc.2014.08.162 ↗
27. First-principles simulation: ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
28. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
29. On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality10.1021/jp0377073 ↗
30. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
31. Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections10.1063/1.4752196 ↗
32. Accurate molecular Van Der Waals interactions from ground-state electron density and free-atom reference data10.1103/PhysRevLett.102.073005 ↗
33. Relaxation of crystals with the quasi-Newton method10.1006/jcph.1996.5612 ↗
34. Verification of the triclinic crystal structure of kaolinite10.1346/CCMN.1988.0360303 ↗
35. An interlayer expansion model for counterion-intercalated montmorillonite from first-principles calculations10.1016/j.commatsci.2014.09.013 ↗
36. UFF, a full periodic Table force field for molecular mechanics and molecular dynamics simulations10.1021/ja00051a040 ↗
37. Theoretical study of the intercalation behavior of ethylene glycol on kaolinite10.1021/jp506628n ↗
38. Design of highly selective industrial performance chemicals: a molecular modelling approach10.1080/08927020802350927 ↗
39. A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals10.1016/j.jcis.2011.06.069 ↗
40. Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite10.1016/j.apsusc.2015.04.117 ↗
41. Investigations of crystals by means of roentgen rays
42. Structural and energetic effects of truncating long range interactions in ionic and polar fluids10.1063/1.449621 ↗
43. Water on the hydroxylated (001) surface of kaolinite: from monomer adsorption to a flat 2D wetting layer10.1016/j.susc.2007.12.032 ↗
44. Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces10.1021/jp037121g ↗