Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes

Wildman, Andrew; Martinez-Baez, Ernesto; Fulton, John; Schenter, Gregory; Pearce, Carolyn; Clark, Aurora E.; Li, Xiaosong

doi:10.1021/acs.jpclett.8b00642

Title: Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes

Abstract

Ion pairing within complex solutions and electrolytes is a difficult phenomenon to measure and investigate, yet it has significant impact upon macroscopic processes, such as crystal formation. Traditional methods of detecting and characterizing ion pairing are sensitive to contact ion pairs, may require minimum concentrations that limit applicability, and can have difficulty in characterizing solutions with many components. Because of its element specificity and sensitivity to local environment, X-ray absorption near edge structure (XANES) is a promising tool for investigating ion pairing in complex solutions. In concentrated sodium aluminate solutions, a shift in the pre-edge shoulder correlated to sodium concentration is observed, and the physical origins of that shift are investigated using energy specific time-dependent density functional theory of subensembles obtained from ab initio molecular dynamics. Two transitions are found to contribute to the pre-edge feature, yet they are anticorrelated with respect to the sodium···aluminate distance. Unexpectedly, this causes Al XANES to be an effective probe for longer-range ion interactions than the traditional counterparts of NMR or vibrational spectroscopies. Given the nature of the transitions involved, this observation may be extended to other systems where ion–ion interactions dominate; however, a complete understanding of the contributing transitions is necessary for accuratemore »« less

Authors:

^[1]; Martinez-Baez, Ernesto ^[2];

^[3]; Schenter, Gregory ^[3];

^[3];

^[2];

^[1]

Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
Washington State Univ., Pullman, WA (United States). Dept. of Chemistry
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: Thu Apr 19 00:00:00 EDT 2018

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Interfacial Dynamics in Radioactive Environments and Materials (IDREAM); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1470495

Alternate Identifier(s):: OSTI ID: 1596340

Grant/Contract Number:: AC05-76RL01830; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 9; Journal Issue: 10; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Wildman, Andrew, Martinez-Baez, Ernesto, Fulton, John, Schenter, Gregory, Pearce, Carolyn, Clark, Aurora E., and Li, Xiaosong. Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.jpclett.8b00642.

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                    Wildman, Andrew, Martinez-Baez, Ernesto, Fulton, John, Schenter, Gregory, Pearce, Carolyn, Clark, Aurora E., & Li, Xiaosong. Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes.  United States.  https://doi.org/10.1021/acs.jpclett.8b00642

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                    Wildman, Andrew, Martinez-Baez, Ernesto, Fulton, John, Schenter, Gregory, Pearce, Carolyn, Clark, Aurora E., and Li, Xiaosong. Thu .  
"Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes".  United States.  https://doi.org/10.1021/acs.jpclett.8b00642.  https://www.osti.gov/servlets/purl/1470495.

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@article{osti_1470495,

  title        = {Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes},

  author       = {Wildman, Andrew and Martinez-Baez, Ernesto and Fulton, John and Schenter, Gregory and Pearce, Carolyn and Clark, Aurora E. and Li, Xiaosong},

  abstractNote = {Ion pairing within complex solutions and electrolytes is a difficult phenomenon to measure and investigate, yet it has significant impact upon macroscopic processes, such as crystal formation. Traditional methods of detecting and characterizing ion pairing are sensitive to contact ion pairs, may require minimum concentrations that limit applicability, and can have difficulty in characterizing solutions with many components. Because of its element specificity and sensitivity to local environment, X-ray absorption near edge structure (XANES) is a promising tool for investigating ion pairing in complex solutions. In concentrated sodium aluminate solutions, a shift in the pre-edge shoulder correlated to sodium concentration is observed, and the physical origins of that shift are investigated using energy specific time-dependent density functional theory of subensembles obtained from ab initio molecular dynamics. Two transitions are found to contribute to the pre-edge feature, yet they are anticorrelated with respect to the sodium···aluminate distance. Unexpectedly, this causes Al XANES to be an effective probe for longer-range ion interactions than the traditional counterparts of NMR or vibrational spectroscopies. Given the nature of the transitions involved, this observation may be extended to other systems where ion–ion interactions dominate; however, a complete understanding of the contributing transitions is necessary for accurate analysis of XANES pre-edge features in concentrated electrolytes.},

  doi          = {10.1021/acs.jpclett.8b00642},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 10,

  volume       = 9,

  place        = {United States},

  year         = {Thu Apr 19 00:00:00 EDT 2018},

  month        = {Thu Apr 19 00:00:00 EDT 2018}

}

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Works referenced in this record:

Structure of the aluminate ion in solutions at high pH
journal, October 1970

Moolenaar, Robert J.; Evans, John Cyril; McKeever, L. D.
The Journal of Physical Chemistry, Vol. 74, Issue 20
DOI: 10.1021/j100714a014

Ion Pairing
journal, November 2006

Marcus, Yizhak; Hefter, Glenn
Chemical Reviews, Vol. 106, Issue 11
DOI: 10.1021/cr040087x

Ions in water: The microscopic structure of a concentrated HCl solution
journal, January 2004

Botti, A.; Bruni, F.; Imberti, S.
The Journal of Chemical Physics, Vol. 121, Issue 16
DOI: 10.1063/1.1801031

Structure of Aqueous Sodium Aluminate Solutions: A Solution X-ray Diffraction Study
journal, October 1998

Radnai, Tamás; May, Peter M.; Hefter, Glenn T.
The Journal of Physical Chemistry A, Vol. 102, Issue 40
DOI: 10.1021/jp981244x

The Influence of Alkali Metal Ions on Homogeneous Nucleation of Al(OH)3 Crystals from Supersaturated Caustic Aluminate Solutions
journal, April 2000

Li, Jun; Prestidge, Clive A.; Addai-Mensah, Jonas
Journal of Colloid and Interface Science, Vol. 224, Issue 2
DOI: 10.1006/jcis.1999.6700

Zur Struktur der Aluminiumtrihydroxide
journal, January 1962

Wefers, Karl
The Science of Nature, Vol. 49, Issue 9
DOI: 10.1007/BF00633956

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL _II&III , KL _I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al ³⁺ ·(H ₂ O) ₆ , and Aqueous Al(OH) ₄ ^–
journal, June 2015

Fulton, John L.; Govind, Niranjan; Huthwelker, Thomas
The Journal of Physical Chemistry B, Vol. 119, Issue 26
DOI: 10.1021/jp511602n

Elementary Steps of Faujasite Formation Followed by in Situ Spectroscopy
journal, January 2018

Prodinger, Sebastian; Vjunov, Aleksei; Hu, Jian Zhi
Chemistry of Materials, Vol. 30, Issue 3
DOI: 10.1021/acs.chemmater.7b04554

Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore
journal, October 2017

Vjunov, Aleksei; Wang, Meng; Govind, Niranjan
Chemistry of Materials, Vol. 29, Issue 21
DOI: 10.1021/acs.chemmater.7b02133

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
Computer Physics Communications, Vol. 167, Issue 2
DOI: 10.1016/j.cpc.2004.12.014

A hybrid Gaussian and plane wave density functional scheme
journal, October 1997

Lippert, Gerald; Hutter, JuRG; Parrinello, Michele
Molecular Physics, Vol. 92, Issue 3
DOI: 10.1080/00268979709482119

Canonical sampling through velocity rescaling
journal, January 2007

Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
The Journal of Chemical Physics, Vol. 126, Issue 1
DOI: 10.1063/1.2408420

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

Zhang, Yingkai; Yang, Weitao
Physical Review Letters, Vol. 80, Issue 4
DOI: 10.1103/PhysRevLett.80.890

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
The Journal of Chemical Physics, Vol. 132, Issue 15
DOI: 10.1063/1.3382344

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012

Lopata, K.; Van Kuiken, B. E.; Khalil, M.
Journal of Chemical Theory and Computation, Vol. 8, Issue 9
DOI: 10.1021/ct3005613

Time-dependent density functional theory calculations of the spectroscopy of core electrons
journal, January 2010

Besley, Nicholas A.; Asmuruf, Frans A.
Physical Chemistry Chemical Physics, Vol. 12, Issue 38
DOI: 10.1039/c002207a

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011

Liang, Wenkel; Fischer, Sean A.; Frisch, Michael J.
Journal of Chemical Theory and Computation, Vol. 7, Issue 11
DOI: 10.1021/ct200485x

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
journal, June 2015

Lestrange, Patrick J.; Nguyen, Phu D.; Li, Xiaosong
Journal of Chemical Theory and Computation, Vol. 11, Issue 7
DOI: 10.1021/acs.jctc.5b00169

Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy
journal, July 2016

Shelby, Megan L.; Lestrange, Patrick J.; Jackson, Nicholas E.
Journal of the American Chemical Society, Vol. 138, Issue 28
DOI: 10.1021/jacs.6b02176

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 2
DOI: 10.1063/1.464304

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

Hehre, W. J.; Ditchfield, R.; Pople, J. A.
The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
DOI: 10.1063/1.1677527

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

Weigend, Florian; Ahlrichs, Reinhart
Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
DOI: 10.1039/b508541a

Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides
journal, May 2005

Fronzoni, G.; De Francesco, R.; Stener, M.
The Journal of Physical Chemistry B, Vol. 109, Issue 20
DOI: 10.1021/jp050755y

X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations
journal, May 2006

Fronzoni, G.; De Francesco, R.; Stener, M.
The Journal of Physical Chemistry B, Vol. 110, Issue 20
DOI: 10.1021/jp057353a

Natural transition orbitals
journal, March 2003

Martin, Richard L.
The Journal of Chemical Physics, Vol. 118, Issue 11
DOI: 10.1063/1.1558471

Works referencing / citing this record:

Modeling L _2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
journal, June 2019

Stetina, Torin F.; Kasper, Joseph M.; Li, Xiaosong
The Journal of Chemical Physics, Vol. 150, Issue 23
DOI: 10.1063/1.5091807

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Similar Records

Title: Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes

Abstract

Citation Formats

Structure of the aluminate ion in solutions at high pH journal, October 1970

Ion Pairing journal, November 2006

Ions in water: The microscopic structure of a concentrated HCl solution journal, January 2004

Structure of Aqueous Sodium Aluminate Solutions: A Solution X-ray Diffraction Study journal, October 1998

The Influence of Alkali Metal Ions on Homogeneous Nucleation of Al(OH)3 Crystals from Supersaturated Caustic Aluminate Solutions journal, April 2000

Zur Struktur der Aluminiumtrihydroxide journal, January 1962

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL II&III , KL I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al 3+ ·(H 2 O) 6 , and Aqueous Al(OH) 4 – journal, June 2015

Elementary Steps of Faujasite Formation Followed by in Situ Spectroscopy journal, January 2018

Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore journal, October 2017

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal, April 2005

A hybrid Gaussian and plane wave density functional scheme journal, October 1997

Canonical sampling through velocity rescaling journal, January 2007

Comment on “Generalized Gradient Approximation Made Simple” journal, January 1998

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal, August 2012

Time-dependent density functional theory calculations of the spectroscopy of core electrons journal, January 2010

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States journal, October 2011

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements journal, June 2015

Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy journal, July 2016

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules journal, March 1972

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal, January 2005

Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides journal, May 2005

X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations journal, May 2006

Natural transition orbitals journal, March 2003

Modeling L 2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory journal, June 2019

Structure of the aluminate ion in solutions at high pH
journal, October 1970

Ion Pairing
journal, November 2006

Ions in water: The microscopic structure of a concentrated HCl solution
journal, January 2004

Structure of Aqueous Sodium Aluminate Solutions: A Solution X-ray Diffraction Study
journal, October 1998

The Influence of Alkali Metal Ions on Homogeneous Nucleation of Al(OH)3 Crystals from Supersaturated Caustic Aluminate Solutions
journal, April 2000

Zur Struktur der Aluminiumtrihydroxide
journal, January 1962

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL _II&III , KL _I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al ³⁺ ·(H ₂ O) ₆ , and Aqueous Al(OH) ₄ ^–
journal, June 2015

Elementary Steps of Faujasite Formation Followed by in Situ Spectroscopy
journal, January 2018

Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore
journal, October 2017

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

A hybrid Gaussian and plane wave density functional scheme
journal, October 1997

Canonical sampling through velocity rescaling
journal, January 2007

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012

Time-dependent density functional theory calculations of the spectroscopy of core electrons
journal, January 2010

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
journal, June 2015

Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy
journal, July 2016

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides
journal, May 2005

X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations
journal, May 2006

Natural transition orbitals
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Modeling L _2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
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