Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

Sorte, Eric Glenn; Rimsza, Jessica M.; Alam, Todd M.

doi:10.3390/molecules25040933

Title: Computational and Experimental ¹H-NMR Study of Hydrated Mg-Based Minerals

Journal Article · 19 February 2020 · Molecules

DOI: https://doi.org/10.3390/molecules25040933 · OSTI ID:1601894

Sorte, Eric Glenn ^[1]; Rimsza, Jessica M. ^[1];

^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Magnesium oxide (MgO) can convert to different magnesium-containing compounds depending on exposure and environmental conditions. Many MgO-based phases contain hydrated species allowing ¹H-nuclear magnetic resonance (NMR) spectroscopy to be used in the characterization and quantification of proton-containing phases; however, surprisingly limited examples have been reported. Here, ¹H-magic angle spinning (MAS) NMR spectra of select Mg-based minerals are presented and assigned. These experimental results are combined with computational NMR density functional theory (DFT) periodic calculations to calibrate the predicted chemical shielding results. This correlation is then used to predict the NMR shielding for a series of different MgO hydroxide, magnesium chloride hydrate, magnesium perchlorate, and magnesium cement compounds to aid in the future assignment of ¹H-NMR spectra for complex Mg phases.

View Journal Article

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1601894

Alternate ID(s):: OSTI ID: 1605736

Report Number(s):: SAND-2020-2144J; MOLEFW; 684070

Journal Information:: Molecules, Vol. 25, Issue 4; ISSN 1420-3049

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (47)

Ultrathin hexagonal MgO nanoflakes coated medical textiles and their enhanced antibacterial activity Ponnuvelu, Dinesh Veeran; Selvaraj, Aravind; Suriyaraj, Shanmugam Prema Materials Research Express, Vol. 3, Issue 10 https://doi.org/10.1088/2053-1591/3/10/105005	journal	October 2016
Size-Dependent Optical Properties of MgO Nanocubes Stankic, Slavica; Müller, Markus; Diwald, Oliver Angewandte Chemie International Edition, Vol. 44, Issue 31 https://doi.org/10.1002/anie.200500663	journal	August 2005
Nonlinear optical response of Mg/MgO structures prepared by laser ablation method Abrinaei, Fahimeh Journal of the European Optical Society-Rapid Publications, Vol. 13, Issue 1 https://doi.org/10.1186/s41476-017-0042-z	journal	May 2017
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Nanorod-Superconductor Composites: A Pathway to Materials with High Critical Current Densities Yang, P.; Lieber, C. M. Science, Vol. 273, Issue 5283 https://doi.org/10.1126/science.273.5283.1836	journal	September 1996
High-Pressure δ-Al(OH) ₃ and δ-AlOOH Phases and Isostructural Hydroxides/Oxyhydroxides: New Structural Insights from High-Resolution ¹ H and ²⁷ Al NMR Xue, Xianyu; Kanzaki, Masami The Journal of Physical Chemistry B, Vol. 111, Issue 46 https://doi.org/10.1021/jp073968r	journal	November 2007
Micro-analysis of the role of interfacial transition zone in “salt weathering” on concrete Liu, Zanqun; De Schutter, Geert; Deng, Dehua Construction and Building Materials, Vol. 24, Issue 11 https://doi.org/10.1016/j.conbuildmat.2010.04.053	journal	November 2010
Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite Moran, Robert F.; McKay, David; Pickard, Chris J. Physical Chemistry Chemical Physics, Vol. 18, Issue 15 https://doi.org/10.1039/C6CP01529H	journal	January 2016
Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra Massiot, Dominique; Fayon, Franck; Capron, Mickael Magnetic Resonance in Chemistry, Vol. 40, Issue 1 https://doi.org/10.1002/mrc.984	journal	December 2001
A Picture of Disorder in Hydrous Wadsleyite—Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching McKay, David; Moran, Robert F.; Dawson, Daniel M. Journal of the American Chemical Society, Vol. 141, Issue 7 https://doi.org/10.1021/jacs.8b11519	journal	January 2019
High fire resistance in blocks containing coal combustion fly ashes and bottom ash García Arenas, Celia; Marrero, Madelyn; Leiva, Carlos Waste Management, Vol. 31, Issue 8 https://doi.org/10.1016/j.wasman.2011.03.017	journal	August 2011
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements Kresse, G.; Hafner, J. Journal of Physics: Condensed Matter, Vol. 6, Issue 40 https://doi.org/10.1088/0953-8984/6/40/015	journal	October 1994
Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases Rimsza, Jessica M.; Sorte, Eric G.; Alam, Todd M. ACS Omega, Vol. 4, Issue 1 https://doi.org/10.1021/acsomega.8b02705	journal	January 2019
Characterization of hydrous species in minerals by high-speed proton MAS-NMR Yesinowski, James P.; Eckert, Hellmut.; Rossman, George R. Journal of the American Chemical Society, Vol. 110, Issue 5 https://doi.org/10.1021/ja00213a007	journal	March 1988
High-Resolution 1H NMR Spectroscopy in the Solid State: Very Fast Sample Rotation and Multiple-Quantum Coherences Schnell, Ingo; Spiess, Hans Wolfgang Journal of Magnetic Resonance, Vol. 151, Issue 2 https://doi.org/10.1006/jmre.2001.2336	journal	August 2001
Structural, morphological and optical properties of MgO nanoparticles for antibacterial applications Bindhu, M. R.; Umadevi, M.; Kavin Micheal, M. Materials Letters, Vol. 166 https://doi.org/10.1016/j.matlet.2015.12.020	journal	March 2016
Water in the Earth's mantle: a solid-state NMR study of hydrous wadsleyite Griffin, John M.; Berry, Andrew J.; Frost, Daniel J. Chemical Science, Vol. 4, Issue 4 https://doi.org/10.1039/c3sc21892a	journal	January 2013
Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography Ashbrook, Sharon E.; McKay, David Chemical Communications, Vol. 52, Issue 45 https://doi.org/10.1039/C6CC02542K	journal	January 2016
Electrical Characterization of GaN Metal Oxide Semiconductor Diodes Using MgO as the Gate Oxide Kim, J.; Gila, B.; Mehandru, R. Journal of The Electrochemical Society, Vol. 149, Issue 8 https://doi.org/10.1149/1.1489689	journal	January 2002
Role of magnesium fertilisers in agriculture: plant–soil continuum Senbayram, Mehmet; Gransee, Andreas; Wahle, Verena Crop and Pasture Science, Vol. 66, Issue 12 https://doi.org/10.1071/CP15104	journal	January 2015
Atomically Thin Interfacial Suboxide Key to Hydrogen Storage Performance Enhancements of Magnesium Nanoparticles Encapsulated in Reduced Graphene Oxide Wan, Liwen F.; Liu, Yi-Sheng; Cho, Eun Seon Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b02280	journal	August 2017
Magnesium oxide clusters as promising candidates for hydrogen storage Mojica-Sánchez, Juan Pablo; Zarate-López, Tania Isabel; Flores-Álvarez, José Manuel Physical Chemistry Chemical Physics, Vol. 21, Issue 41 https://doi.org/10.1039/C9CP05075B	journal	January 2019
Light-induced conversion of an insulating refractory oxide into a persistent electronic conductor Hayashi, Katsuro; Matsuishi, Satoru; Kamiya, Toshio Nature, Vol. 419, Issue 6906 https://doi.org/10.1038/nature01053	journal	October 2002
Dense hydrous magnesium silicates, phase D, and superhydrous B: New structural constraints from one- and two-dimensional 29Si and 1H NMR Xue, X.; Kanzaki, M.; Shatskiy, A. American Mineralogist, Vol. 93, Issue 7 https://doi.org/10.2138/am.2008.2751	journal	July 2008
XRD and 1H MAS NMR spectroscopic study of mixed oxides obtained by calcination of layered-double hydroxides Aramendı́a, Marı́a A.; Borau, Victoriano; Jiménez, César Materials Letters, Vol. 46, Issue 6 https://doi.org/10.1016/S0167-577X(00)00193-2	journal	December 2000
Temperature and common-ion effect on magnesium oxide (MgO) hydration Amaral, L. F.; Oliveira, I. R.; Salomão, R. Ceramics International, Vol. 36, Issue 3 https://doi.org/10.1016/j.ceramint.2009.12.009	journal	April 2010
Decontamination of Chemical Warfare Agents [English] Singh, Beer; Prasad, Gangavarapu; Pandey, K. Defence Science Journal, Vol. 60, Issue 4 https://doi.org/10.14429/dsj.60.487	journal	May 2010
Crystallography Open Database – an open-access collection of crystal structures Gražulis, Saulius; Chateigner, Daniel; Downs, Robert T. Journal of Applied Crystallography, Vol. 42, Issue 4 https://doi.org/10.1107/S0021889809016690	journal	May 2009
Rectangular MgO microsheets with strong catalytic activity Selvamani, T.; Sinhamahapatra, A.; Bhattacharjya, D. Materials Chemistry and Physics, Vol. 129, Issue 3 https://doi.org/10.1016/j.matchemphys.2011.05.055	journal	October 2011
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245101	journal	May 2001
Study of MgO and Pt/MgO Systems by XRD, TPR, and ¹ H MAS NMR Aramendía, María Angeles; Benítez, José Antonio; Borau, Victoriano Langmuir, Vol. 15, Issue 4 https://doi.org/10.1021/la9808972	journal	February 1999
Performance Assessment in Support of the 1996 Compliance Certification Application for the Waste Isolation Pilot Plant Helton, J. C.; Anderson, D. R.; Jow, H. -N. Risk Analysis, Vol. 19, Issue 5 https://doi.org/10.1111/j.1539-6924.1999.tb00453.x	journal	October 1999
29 Si and 1 H NMR spectroscopy of high-pressure hydrous magnesium silicates Phillips, Brian L.; Burnley, Pamela C.; Worminghaus, Karen Physics and Chemistry of Minerals, Vol. 24, Issue 3 https://doi.org/10.1007/s002690050031	journal	April 1997
Study of the Structure of OH Groups on MgO by 1D and 2D ¹ H MAS NMR Combined with DFT Cluster Calculations Chizallet, Céline; Costentin, Guylène; Lauron-Pernot, Hélène The Journal of Physical Chemistry C, Vol. 111, Issue 49 https://doi.org/10.1021/jp077089g	journal	December 2007
First-principles calculations of NMR parameters for phosphate materials Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François Magnetic Resonance in Chemistry, Vol. 48, Issue S1 https://doi.org/10.1002/mrc.2667	journal	September 2010
Quantitative description of ¹ H SQ and DQ coherences for the hydroxyl disorder within hydrous ringwoodite Grüninger, Helen; Schmutzler, Adrian; Siegel, Renée Physical Chemistry Chemical Physics, Vol. 20, Issue 22 https://doi.org/10.1039/C8CP00863A	journal	January 2018
Proton Distributions and Hydrogen Bonding in Crystalline and Glassy Hydrous Silicates and Related Inorganic Materials: Insights from High-Resolution Solid-State Nuclear Magnetic Resonance Spectroscopy Xue, Xianyu; Kanzaki, Masami Journal of the American Ceramic Society, Vol. 92, Issue 12 https://doi.org/10.1111/j.1551-2916.2009.03468.x	journal	December 2009
Characterization of Various Magnesium Oxides by XRD and1H MAS NMR Spectroscopy Aramendía, M. Journal of Solid State Chemistry, Vol. 144, Issue 1 https://doi.org/10.1006/jssc.1998.8089	journal	April 1999
Experimental determination of the solubility constant for magnesium chloride hydroxide hydrate (Mg3Cl(OH)5·4H2O, phase 5) at room temperature, and its importance to nuclear waste isolation in geological repositories in salt formations Xiong, Yongliang; Deng, Haoran; Nemer, Martin Geochimica et Cosmochimica Acta, Vol. 74, Issue 16 https://doi.org/10.1016/j.gca.2010.05.029	journal	August 2010
Dynamics on the microsecond timescale in hydrous silicates studied by solid-state 2H NMR spectroscopy Griffin, John M.; Miller, Andrew J.; Berry, Andrew J. Physical Chemistry Chemical Physics, Vol. 12, Issue 12 https://doi.org/10.1039/b924666e	journal	January 2010
Models of Aged Magnesium–Silicate–Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation Pedone, Alfonso; Palazzetti, Federico; Barone, Vincenzo The Journal of Physical Chemistry C, Vol. 121, Issue 13 https://doi.org/10.1021/acs.jpcc.7b00708	journal	March 2017
1H MAS NMR study of the coordination of hydroxyl groups generated upon adsorption of H2O and CD3OH on clean MgO surfaces Chizallet, C.; Costentin, G.; Lauronpernot, H. Applied Catalysis A: General, Vol. 307, Issue 2 https://doi.org/10.1016/j.apcata.2006.03.056	journal	July 2006
Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations Pourpoint, F.; Gervais, C.; Bonhomme-Coury, L. Applied Magnetic Resonance, Vol. 32, Issue 4 https://doi.org/10.1007/s00723-007-0040-1	journal	December 2007
¹ H shielding anisotropy in Mg(OH) ₂ : The isolated OH ⁻ group Sears, R. E. J.; Kaliaperumal, R.; Manogaran, S. The Journal of Chemical Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.454062	journal	February 1988
Identification of the OH groups responsible for kinetic basicity on MgO surfaces by 1H MAS NMR Chizallet, Céline; Petitjean, Hugo; Costentin, Guylène Journal of Catalysis, Vol. 268, Issue 1 https://doi.org/10.1016/j.jcat.2009.09.003	journal	November 2009
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids Charpentier, Thibault Solid State Nuclear Magnetic Resonance, Vol. 40, Issue 1 https://doi.org/10.1016/j.ssnmr.2011.04.006	journal	July 2011

Similar Records

Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases

Journal Article · 2019 · ACS Omega · OSTI ID:1490769

Rimsza, Jessica M.; Sorte, Eric G.; Alam, Todd M.

A new aluminium-hydrate species in hydrated Portland cements characterized by {sup 27}Al and {sup 29}Si MAS NMR spectroscopy

Journal Article · 2006 · Cement and Concrete Research · OSTI ID:20793261

Andersen, Morten Daugaard; Jakobsen, Hans J; Skibsted, Jorgen

Local environment and composition of magnesium gallium layered double hydroxides determined from solid-state {sup 1}H and {sup 71}Ga NMR spectroscopy

Journal Article · 2014 · Journal of Solid State Chemistry · OSTI ID:22443465

Petersen, Line Boisen; Lipton, Andrew S.; Zorin, Vadim

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
1H-NMR
chemical shift
magnesium oxide
magnesium minerals
hydroxylated
DFT
GIPAW

Title: Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

Citation Formats

References (47)

Similar Records

Related Subjects

Title: Computational and Experimental ¹H-NMR Study of Hydrated Mg-Based Minerals