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Pyrophyllite dehydroxylation process by First Principles calculations

  • C. Ignacio Sainz-Díaz EMAIL logo , Elizabeth Escamilla-Roa and Alfonso Hernández-Laguna
Published/Copyright: March 28, 2015
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American Mineralogist
From the journal American Mineralogist Volume 89 Issue 7

Abstract

The crystal structure of triclinic pyrophyllite and its dehydroxylate derivative was studied with quantum mechanical calculations. The standard Kohn-Sham self-consistent density functional theory (DFT) was used through a linear-scaling DFT method with periodical boundary conditions in the generalized gradient approximation (GGA) with numerical atomic orbitals as the basis set. The calculations reproduce the lattice parameters found experimentally in pyrophyllite and its dehydroxylate derivative. The geometrical disposition of the OH bond in the crystal lattice and the hydrogen bonds and other electrostatic interactions of this group were analyzed. The frequencies of different vibration modes were calculated and compared with experimental data; the results show a good agreement. The dehydroxylation process, including different intermediates of this reaction, was investigated theoretically. The energetic differences are according to the thermodynamics of the experimental process. The semidehydroxylate derivative is identified, for the first time, as an important intermediate in this process, clarifying previous questions concerning the mechanism reported from the experimental data.

Received: 2003-9-6
Accepted: 2004-2-2
Published Online: 2015-3-28
Published in Print: 2004-7-1

© 2015 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Hydroxyl in omphacites and omphacitic clinopyroxenes of upper mantle to lower crustal origin beneath the Siberian platform
  2. Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
  3. Hydrogen solubility and speciation in natural, gem-quality chromian diopside
  4. Ultrastructure, aggregation-state, and crystal growth of biogenic nanocrystalline sphalerite and wurtzite
  5. Impactite from Henbury, Australia
  6. Neutron and synchrotron X-ray diffraction study of the structures and dehydration behaviors of ramsdellite and “groutellite”
  7. Hydrothermal synthesis and crystal chemistry of the new strontium uranyl selenites, Sr[(UO2)3(SeO3)2O2]⋅4H2O and Sr[UO2(SeO3)2]
  8. Study of cation order-disorder in MgAl2O4spinel by in situ neutron diffraction up to 1600 K and 3.2 GPa
  9. Magnetic granulometry from equilibrium magnetization measurements: Mineral magnetometry of superparamagnetic particles and application to synthetic ferrihydrites
  10. Hydroxide in kyanite: A quantitative determination of the absolute amount and calibration of the IR spectrum
  11. Analysis of uranyl-bearing phases by EXAFS spectroscopy: Interferences, multiple scattering, accuracy of structural parameters, and spectral differences
  12. X-ray diffraction evidence for a monoclinic form of stibnite, Sb2S3, below 290 K
  13. Sulfur species at chalcopyrite (CuFeS2) fracture surfaces
  14. Dehydration and rehydration process in boggsite: An in situ X-ray single-crystal study
  15. Empressite, AgTe, from the Empress-Josephine mine, Colorado, U.S.A.: Composition, physical properties, and determination of the crystal structure
  16. Correlation of pH-dependent surface interaction forces to amino acid adsorption: Implications for the origin of life
  17. A near-infrared spectroscopic study of hydroxyl in natural chondrodite
  18. High-pressure elasticity of a natural magnetite crystal
  19. Isotopic and chemical alteration of zircon by metamorphic fluids: U-Pb age depth-profiling of zircon crystals from Barrowʼs garnet zone, northeast Scotland
  20. A novel approach to determine high-pressure high-temperature fluid and melt compositions using diamond-trap experiments
  21. Lindbergite, a new Mn oxalate dihydrate from Boca Rica mine, Galiléia, Minas Gerais, Brazil, and other occurrences
  22. Pyrophyllite dehydroxylation process by First Principles calculations
  23. Plagioclase from planetary basalts: Chemical signatures that reflect planetary volatile budgets, oxygen fugacity, and styles of igneous differentiation
  24. The structure of the manganese oxide on the sheath of the bacterium Leptothrix discophora: An XAFS study
  25. An X-ray Rietveld study of piemontite on the join Ca2Al3Si3O12(OH)–Ca2Mn33+Si3O12(OH) formed by hydrothermal synthesis
  26. Raman spectroscopy of basic copper(II) and some complex copper(II) sulfate minerals: Implications for hydrogen bonding
  27. Incorporation of sodium into the chlorite structure: the crystal structure of glagolevite, Na(Mg,Al)6[Si3AlO10](OH,O)8
  28. Cation disorder in dolomite, CaMg(CO3)2, and its influence on the aragonite + magnesite ↔ dolomite reaction boundary
https://doi.org/10.2138/am-2004-0722

Articles in the same Issue

  1. Hydroxyl in omphacites and omphacitic clinopyroxenes of upper mantle to lower crustal origin beneath the Siberian platform
  2. Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
  3. Hydrogen solubility and speciation in natural, gem-quality chromian diopside
  4. Ultrastructure, aggregation-state, and crystal growth of biogenic nanocrystalline sphalerite and wurtzite
  5. Impactite from Henbury, Australia
  6. Neutron and synchrotron X-ray diffraction study of the structures and dehydration behaviors of ramsdellite and “groutellite”
  7. Hydrothermal synthesis and crystal chemistry of the new strontium uranyl selenites, Sr[(UO2)3(SeO3)2O2]⋅4H2O and Sr[UO2(SeO3)2]
  8. Study of cation order-disorder in MgAl2O4spinel by in situ neutron diffraction up to 1600 K and 3.2 GPa
  9. Magnetic granulometry from equilibrium magnetization measurements: Mineral magnetometry of superparamagnetic particles and application to synthetic ferrihydrites
  10. Hydroxide in kyanite: A quantitative determination of the absolute amount and calibration of the IR spectrum
  11. Analysis of uranyl-bearing phases by EXAFS spectroscopy: Interferences, multiple scattering, accuracy of structural parameters, and spectral differences
  12. X-ray diffraction evidence for a monoclinic form of stibnite, Sb2S3, below 290 K
  13. Sulfur species at chalcopyrite (CuFeS2) fracture surfaces
  14. Dehydration and rehydration process in boggsite: An in situ X-ray single-crystal study
  15. Empressite, AgTe, from the Empress-Josephine mine, Colorado, U.S.A.: Composition, physical properties, and determination of the crystal structure
  16. Correlation of pH-dependent surface interaction forces to amino acid adsorption: Implications for the origin of life
  17. A near-infrared spectroscopic study of hydroxyl in natural chondrodite
  18. High-pressure elasticity of a natural magnetite crystal
  19. Isotopic and chemical alteration of zircon by metamorphic fluids: U-Pb age depth-profiling of zircon crystals from Barrowʼs garnet zone, northeast Scotland
  20. A novel approach to determine high-pressure high-temperature fluid and melt compositions using diamond-trap experiments
  21. Lindbergite, a new Mn oxalate dihydrate from Boca Rica mine, Galiléia, Minas Gerais, Brazil, and other occurrences
  22. Pyrophyllite dehydroxylation process by First Principles calculations
  23. Plagioclase from planetary basalts: Chemical signatures that reflect planetary volatile budgets, oxygen fugacity, and styles of igneous differentiation
  24. The structure of the manganese oxide on the sheath of the bacterium Leptothrix discophora: An XAFS study
  25. An X-ray Rietveld study of piemontite on the join Ca2Al3Si3O12(OH)–Ca2Mn33+Si3O12(OH) formed by hydrothermal synthesis
  26. Raman spectroscopy of basic copper(II) and some complex copper(II) sulfate minerals: Implications for hydrogen bonding
  27. Incorporation of sodium into the chlorite structure: the crystal structure of glagolevite, Na(Mg,Al)6[Si3AlO10](OH,O)8
  28. Cation disorder in dolomite, CaMg(CO3)2, and its influence on the aragonite + magnesite ↔ dolomite reaction boundary
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