DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates

Laguna, Abilio; Escamilla‐Roa, Elizabeth; Timón, Vicente; Dove, Martin T.; Sainz‐Díaz, C. Ignacio

doi:10.1007/s00269-006-0120-z

Cited by 45 publications

(40 citation statements)

References 30 publications

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“…[12,13] Quantum-mechanical calculations of periodic crystal lattices for a series of dioctahedral 2:1 phyllosilicates in the trans-vacant polymorph (see next section), with tetrahedral and octahedral cation substitutions in different configurations, showed that the most stable configurations had two Fe 31 in two nearest-neighbor octahedra, while Mg 21 and IV Al 31 cations were found to be kept apart and dispersed, respectively. [14][15][16] Dainyak et al [17] studied the redistribution of octahedral cations (Al 31 , Mg 21 , Fe 31 and Fe…”

Section: Introductionmentioning

confidence: 99%

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Palin

Dove

Redfern

et al. 2014

Int J of Quantum Chemistry

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This article reviews the use of Monte Carlo methods with cation-exchange potentials and effective Hamiltonians, based on empirical potentials and quantum-mechanical calculations, for the study of cation ordering in phyllosilicates. The basic methodology is described, and the application of the methods is illustrated with a number of key example case studies. These include Al-Si ordering in muscovite, Al-Fe-Mg ordering (both binary and ternary compositions) in the octahedral illite/smectite sheet, examination of the ordering behavior of phengite, in which the octahedral sites are occupied by Al and Mg and the tetrahedral sites by Al and Si, and Al-Si ordering in the tetrahedral phyllosilicate sheet with variable Al:Si ratio. In several cases, complex ordering processes were found. The essential conclusion from this work is that computer simulation studies of this nature can be a valuable tool in ordering studies of many nanomaterials.

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Section: Introductionmentioning

confidence: 99%

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Palin

Dove

Redfern

et al. 2014

Int J of Quantum Chemistry

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“…AlO 4 sites in the maghnite structure are the consequence of isomorphic ions substitution within the silicate layers 10,[15][16][17] . Meanwhile, the 27 Al NMR spectra of Maghnite-H + and of Maghnite-H + /Polymer mixture after the reaction were closely identical, two very significant differences were observed in the 27 Al NMR spectra. The (D,L-Lactide) polymerization induced by Maghnite-H + leads to an increase in the proportion of Al in the hexa-coordinated site and a decrease in the proportion of Al in only one tetra-coordinated site (Al Td1 ) at ~70 ppm.…”

Section: 4mentioning

confidence: 79%

“…27 Al MAS NMR Spectroscopy 27 Al MAS NMR is a useful method to distinguish between tetrahedral AlO 4 and octahedral AlO 6 units in the material [24][25] . Figure 5 shows the 27 Al MAS spectra of Maghnite-H + and Maghnite-H + /Polymer mixture after the reaction of polymerization respectively.…”

Section: 4mentioning

confidence: 99%

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Emerging Parallel Dual 2D Composites: Natural Clay Mineral Hybridizing MoS₂ and Interfacial Structure

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2666 wileyonlinelibrary.com charger mobility, and the others. [ 7,8 ] These properties have made graphene be one of the most promising materials in the 21st century for supercapacitors, [ 9,10 ] Li-ion batteries, [ 11,12 ] and fuel cell. [ 13,14 ] Apart from graphene, other 2D nanomaterials have also been regarded as attractive materials recently, such as transition-metal dichalcogenides (TMDs), [15][16][17] layered double hydroxides, [18][19][20] transition metal oxide nanosheets, [21][22][23] and graphene analogues. [ 24 ] In addition, a variety of 2D composites with novel structures and exceptional properties were developed for high technology applications.MoS 2 with a sandwich interlayer structure is a typical TMD, which is formed by a stack of planes. Each plane is composed of covalently bonded three atom (S-Mo-S) layers, and adjacent planes are held together by weak van der Waals interactions. MoS 2 nanosheets with single layer or few layers exhibit unexpectedly exotic behaviors compared with the bulk MoS 2 . A few new strategies have been developed for the synthesis of MoS 2 nanosheets, such as modifi ed liquid exfoliation, [ 25 ] hydrothermal or solvothermal synthesis, [ 26,27 ] and laser thinning. [ 28 ] However, the MoS 2 nanosheets are easily agglomerated for high surface energy, which leads to serious decrease of the performance. One of effective solutions is dispersing the nanosheets on the support materials, [ 29 ] such as graphene, [30][31][32] carbon nanotubes, [ 33 ] and TiO 2 [ 34,35 ] . MoS 2 composites exhibit excellent performance in hydrogen evolution reaction, [ 36 ] lithium ion storage, [ 37 ] and catalysis, which could be attributed to the support of matrix materials. The effects of matrix materials for enhancing properties of MoS 2 composites are mainly preventing the agglomeration of MoS 2 , exposing active edge sites, providing electronic transmission channel and promoting the separation of photoelectrons from vacancies. However, the interfacial structure between MoS 2 and matrix materials requires further investigation.Montmorillonite (MMT) is one of the most abundant nature clay mineral with 2D sheet-like morphology. The montmorillonite sheets consist of three layer structural units (TOTs), which are composed of a central AlO 4 (OH) 2 octahedral sheet and two SiO 4 tetrahedral sheets. It is a promising matrix material for assembling nanoparticles for its 2D sheet-like morphology, large specifi c surface area, and abundant hydroxyl groups. Montmorillonite has also been successfully used to

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DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates

Cited by 45 publications

References 30 publications

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Polymerization of DL-Lactide induced by Protonated Montmorillonite clay as a solid catalyst: Mechanism study

Emerging Parallel Dual 2D Composites: Natural Clay Mineral Hybridizing MoS₂ and Interfacial Structure

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DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates

Cited by 45 publications

References 30 publications

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Polymerization of DL-Lactide induced by Protonated Montmorillonite clay as a solid catalyst: Mechanism study

Emerging Parallel Dual 2D Composites: Natural Clay Mineral Hybridizing MoS2 and Interfacial Structure

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Emerging Parallel Dual 2D Composites: Natural Clay Mineral Hybridizing MoS₂ and Interfacial Structure