Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
Source abstract
Abstract
Abstract Ab initio calculations based on density-functional theory (DFT) were made to a large ensemble of representative models of dehydrated smectites with Na + as counterion. The structures were generated by different isomorphic substitutions of Al 3+ by Mg 2+ in octahedral sheet and Si 4+ by Al 3+ in tetrahedral sheet followed by full optimization of the geometries. Structures were chosen among the lowest total energies to calculate nuclear magnetic resonance (NMR) parameters of 1 H, 27 Al, 29 Si, 25 Mg and 23 Na by means of gauge including projector augmented wave (GIPAW) method. The calculated NMR parameters and simulated spectra suggest that Na + can be a good probe to investigate the layer structure. The spectra shape for 23 Na is more sensitive to isomorphic substitutions in the layer than the other nuclei.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced NMR Techniques and Applications · Clay minerals and soil interactions · NMR spectroscopy and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (45)
Show source-provided references
1. First principles characterization of silicate sites in clay surfaces10.1039/C4CP05447D ↗
2. Mechanism of adsorption and desorption of water vapor by homoionic montmorillonites: 2. The Li+, Na+, K+, Rb+ and Cs+-exchanged forms10.1346/CCMN.1995.0430307 ↗
3. Bergaya · 2006
4. Density functional theory (DFT) study of the hydration stepsof Na+/Mg2+/Ca2+/Sr2+/Ba2+-exchanged montmorillonites10.1346/CCMN.2010.0580204 ↗
5. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
6. Recent advances in understanding the structure and reactivity of clays using electronic structure calculations10.1016/j.theochem.2005.10.028 ↗
7. New insights into the molecular structures, compositions, and cation distributions in synthetic and natural montmorillonite clays10.1021/cm302549k ↗
8. First-principles calculation of 17O, 29Si and 23Na NMR spectra of sodium silicate crystals and glasses10.1021/jp0367225 ↗
9. Electronic and structural properties of montmorillonite – a quantum chemical study10.1016/S1381-1169(98)00051-X ↗
10. 23Na 2D 3QMAS NMR and 29Si, 27Al MAS NMR investigation of laponite and synthetic saponites of variable interlayer charge10.1180/0009855033810079 ↗
11. Ab initio 27Al NMR chemical shifts and quadrupolar parameters for Al2O3 phases and their precursors10.1103/PhysRevB.84.235119 ↗
12. Structural models of activated γ-alumina surfaces revisited: thermodynamics, NMR and IR spectroscopies from ab initio calculations10.1016/j.chemphys.2013.06.024 ↗
13. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials10.1088/0953-8984/21/39/395502 ↗
14. A neutron diffraction study of alkali cation migration in montmorillonites10.1007/s00269-007-0197-z ↗
15. DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates10.1007/s00269-006-0120-z ↗
16. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
17. QuadFit–a new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters10.1016/j.ssnmr.2008.12.003 ↗
18. NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: a review10.2138/am-2015-5141 ↗
19. The interlayer collapse during dehydration of synthetic Na0.7-beidellite: a 23Na solid-state magic-angle spinning NMR study10.1346/CCMN.1992.0400510 ↗
20. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
21. Ab initio molecular dynamics study of Fe-containing smectites10.1346/CCMN.2010.0580109 ↗
22. Mg nuclear magnetic resonance spectroscopy of minerals and related inorganics: a survey study of 25Mg
23. Thermal decomposition of mechanically activated gibbsite10.1016/S0040-6031(98)00609-1 ↗
24. Periodic boundary conditions in ab initio calculations
25. Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution10.1039/B915689E ↗
26. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
27. Theoretical studies of the interaction of terephthalate anion in MgAl-layered double hydroxides10.1016/j.clay.2015.01.014 ↗
28. A study on hydration behaviors of interlayer cations in montmorillonite by solid state NMR10.1016/j.stam.2004.02.016 ↗
29. Mg ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds 25Mg10.1039/b916076k ↗
30. Accurate and simple analytic representation of the electron-gas correlation energy10.1103/PhysRevB.45.13244 ↗
31. All-electron magnetic response with pseudopotentials: NMR chemical shifts10.1103/PhysRevB.63.245101 ↗
32. Hydration sequence of swelling clays: evolutions of specific surface area and hydration energy10.1016/j.jcis.2009.02.018 ↗
33. Influence of hydration on 23Na, 27Al and 29Si MAS-NMR spectra of sodium saponites and sodium micas10.2138/am-2015-4832 ↗
34. Effects of layer charge, charge location and energy change on expansion properties of dioctahedral smectites10.1346/CCMN.1992.0400111 ↗
35. Effect of interlayer counterions on the structures of dry montmorillonites with Si4+/Al3+ substitution10.1016/j.commatsci.2012.11.019 ↗
36. Study of thermally treated lithium montmorillonite by ab initio methods10.1021/jp025883q ↗
37. The distribution of octahedral cations in the 2:1 layers of dioctahedral smectites studied by oblique-texture electron diffraction10.1180/claymin.1984.019.2.05 ↗
38. Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates10.1346/CCMN.2007.0550211 ↗
39. Nanocomposite films and coatings using inorganic nanobuilding blocks (NBB): current applications and future opportunities in the food packaging sector
40. The nature of disorder in montmorillonite by simulation of X-ray powder patterns10.2138/am-2002-0720 ↗
41. Performance of phosphoric acid activated montmorillonite as buffer materials for radioactive waste repository10.1016/j.jhazmat.2009.08.091 ↗
42. Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials10.1103/PhysRevB.76.024401 ↗
43. Acid activated montmorillonite as catalysts in methyl esterification reactions of lauric acid10.5650/jos.61.497 ↗
44. Acid-activated montmorillonites as heterogeneous catalysts for the esterification of lauric acid with methanol10.1016/j.clay.2013.04.009 ↗
45. How water and counterions diffuse into the hydrated montmorillonite10.1016/j.ssi.2011.09.020 ↗