Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

Bellucci, Francesco; Lee, Sang Soo; Kubicki, James D.; Bandura, Andrei V.; Zhang, Zhan; Wesolowski, David J.; Fenter, Paul

doi:10.1021/jp510139t

Title: Rb⁺ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

Abstract

We study adsorption of Rb⁺ to the quartz(101)–aqueous interface at room temperature with specular X-ray reflectivity, resonant anomalous X-ray reflectivity, and density functional theory. The interfacial water structures observed in deionized water and 10 mM RbCl solution at pH 9.8 were similar, having a first water layer at height of 1.7 ± 0.1 Å above the quartz surface and a second layer at 4.8 ± 0.1 Å and 3.9 ± 0.8 Å for the water and RbCl solutions, respectively. The adsorbed Rb⁺ distribution is broad and consists of presumed inner-sphere (IS) and outer-sphere (OS) complexes at heights of 1.8 ± 0.1 and 6.4 ± 1.0 Å, respectively. Projector-augmented planewave density functional theory (DFT) calculations of potential configurations for neutral and negatively charged quartz(101) surfaces at pH 7 and 12, respectively, reveal a water structure in agreement with experimental results. These DFT calculations also show differences in adsorbed speciation of Rb⁺ between these two conditions. At pH 7, the lowest energy structure shows that Rb⁺ adsorbs dominantly as an IS complex, whereas at pH 12 IS and OS complexes have equivalent energies. The DFT results at pH 12 are generally consistent with the two site Rb distribution observed from the X-raymore »« less

Authors:

Bellucci, Francesco ^[1]; Lee, Sang Soo ^[1]; Kubicki, James D. ^[2]; Bandura, Andrei V. ^[3]; Zhang, Zhan ^[4]; Wesolowski, David J. ^[5]; Fenter, Paul ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
Pennsylvania State Univ., University Park, PA (United States). Department of Geosciences
St. Petersburg State University, St. Petersburg (Russia). Department of Quantum Chemistry
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division

Publication Date:: Thu Jan 29 00:00:00 EST 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1265355

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 119; Journal Issue: 9; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; 47 OTHER INSTRUMENTATION

Citation Formats


                    Bellucci, Francesco, Lee, Sang Soo, Kubicki, James D., Bandura, Andrei V., Zhang, Zhan, Wesolowski, David J., and Fenter, Paul. Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations.  United States: N. p., 2015. 
Web.  doi:10.1021/jp510139t.

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                    Bellucci, Francesco, Lee, Sang Soo, Kubicki, James D., Bandura, Andrei V., Zhang, Zhan, Wesolowski, David J., & Fenter, Paul. Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations.  United States.  https://doi.org/10.1021/jp510139t

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                    Bellucci, Francesco, Lee, Sang Soo, Kubicki, James D., Bandura, Andrei V., Zhang, Zhan, Wesolowski, David J., and Fenter, Paul. Thu .  
"Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations".  United States.  https://doi.org/10.1021/jp510139t.  https://www.osti.gov/servlets/purl/1265355.

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@article{osti_1265355,

  title        = {Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations},

  author       = {Bellucci, Francesco and Lee, Sang Soo and Kubicki, James D. and Bandura, Andrei V. and Zhang, Zhan and Wesolowski, David J. and Fenter, Paul},

  abstractNote = {We study adsorption of Rb+ to the quartz(101)–aqueous interface at room temperature with specular X-ray reflectivity, resonant anomalous X-ray reflectivity, and density functional theory. The interfacial water structures observed in deionized water and 10 mM RbCl solution at pH 9.8 were similar, having a first water layer at height of 1.7 ± 0.1 Å above the quartz surface and a second layer at 4.8 ± 0.1 Å and 3.9 ± 0.8 Å for the water and RbCl solutions, respectively. The adsorbed Rb+ distribution is broad and consists of presumed inner-sphere (IS) and outer-sphere (OS) complexes at heights of 1.8 ± 0.1 and 6.4 ± 1.0 Å, respectively. Projector-augmented planewave density functional theory (DFT) calculations of potential configurations for neutral and negatively charged quartz(101) surfaces at pH 7 and 12, respectively, reveal a water structure in agreement with experimental results. These DFT calculations also show differences in adsorbed speciation of Rb+ between these two conditions. At pH 7, the lowest energy structure shows that Rb+ adsorbs dominantly as an IS complex, whereas at pH 12 IS and OS complexes have equivalent energies. The DFT results at pH 12 are generally consistent with the two site Rb distribution observed from the X-ray data at pH 9.8, albeit with some differences that are discussed. In conclusion, surface charge estimated on the basis of the measured total Rb+ coverage was -0.11 C/m2, in good agreement with the range of the surface charge magnitudes reported in the literature.},

  doi          = {10.1021/jp510139t},

  journal      = {Journal of Physical Chemistry. C},

  number       = 9,

  volume       = 119,

  place        = {United States},

  year         = {Thu Jan 29 00:00:00 EST 2015},

  month        = {Thu Jan 29 00:00:00 EST 2015}

}

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DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
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Title: Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

Abstract

Citation Formats

A model of surface site types on oxide and silicate minerals based on crystal chemistry; implications for site types and densities, multi-site adsorption, surface infrared spectroscopy, and dissolution kinetics journal, May 1998

Mineral-Aqueous Solution Interfaces and Their Impact on the Environment journal, October 2012

The Mineral-Water Interface: Where Minerals React with the Environment journal, June 2013

Wormhole formation in dissolving fractures journal, January 2009

Diagenetic changes in macro- to nano-scale porosity in the St. Peter Sandstone: An (ultra) small angle neutron scattering and backscattered electron imaging analysis journal, February 2013

Prediction of some weathering trends of plutonic and volcanic rocks based on thermodynamic and kinetic considerations journal, July 1984

Chemical kinetics of water-rock interactions journal, June 1984

Chemical weathering in a tropical watershed, Luquillo Mountains, Puerto Rico III: quartz dissolution rates journal, February 1999

Quartz solubility at low temperatures journal, July 1997

Determination of the Charge Density of Silica Sols journal, September 1957

Studies of the Dissociation of Oxide Surfaces at the Liquid–Solid Interface journal, July 1966

Standard enthalpies of ion adsorption onto oxides from aqueous solutions and mixed solvents journal, March 1994

Co-adsorption of mono- and multivalent ions on silica and alumina journal, August 1994

The pH-Dependent Surface Charging and the Points of Zero Charge journal, September 2002

Surface charge density on silica in alkali and alkaline earth chloride electrolyte solutions journal, November 2005

The pH-dependent surface charging and points of zero charge journal, January 2011

The dissolution kinetics of quartz in aqueous mixed cation solutions journal, November 1999

Quartz dissolution: Negative crystal experiments and a rate law journal, March 1993

Dissolution of quartz in aqueous basic solution, 106–236°C: Surface kinetics of “perfect” crystallographic faces journal, November 1990

Controls on silicate dissolution rates in neutral and basic pH solutions at 25°C journal, November 1989

Kinetics of quartz dissolution in electrolyte solutions using a hydrothermal mixed flow reactor journal, April 1990

Dissolution rate of quartz in lead and sodium electrolyte solutions between 25 and 300°C: Effect of the nature of surface complexes and reaction affinity journal, January 1994

The influence of the alkaline earth cations, magnesium, calcium, and barium on the dissolution kinetics of quartz journal, August 1997

Kinetics of amorphous silica dissolution and the paradox of the silica polymorphs journal, July 2008

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH † journal, March 2008

Quartz dissolution: Theory of rough and smooth surfaces journal, March 1993

Mechanisms of classical crystal growth theory explain quartz and silicate dissolution behavior journal, October 2005

A New Hypothesis for the Dissolution Mechanism of Silicates journal, August 2012

Crystal truncation rods and surface roughness journal, March 1986

Surface structure determination by X-ray diffraction journal, May 1989

Phasing of resonant anomalous X-ray reflectivity spectra and direct Fourier synthesis of element-specific partial structures at buried interfaces journal, March 2007

Structures of quartz (100)- and (101)-water interfaces determined by x-ray reflectivity and atomic force microscopy of natural growth surfaces journal, September 2002

Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments journal, December 2010

Structure of hydrated Zn2+ at the rutile TiO2 (110)-aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results journal, August 2006

Elements of Modern X-ray Physics book, March 2011

Competitive adsorption of strontium and fulvic acid at the muscovite–solution interface observed with resonant anomalous X-ray reflectivity journal, March 2010

Hydrated Cation Speciation at the Muscovite (001)−Water Interface journal, November 2010

Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface journal, March 2011

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Generalized Gradient Approximation Made Simple journal, October 1996

Modeling Water Adsorption on Rutile (110) Using van der Waals Density Functional and DFT+U Methods journal, October 2013

Termination and Water Adsorption at the α-Al 2 O 3 (012)−Aqueous Solution Interface journal, May 2006

Structure of rutile TiO2 (110) in water and 1molal Rb+ at pH 12: Inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements journal, February 2007

Rb + and Sr 2+ Adsorption at the TiO 2 (110)−Electrolyte Interface Observed with Resonant Anomalous X-ray Reflectivity journal, September 2009

Adsorption of Rb+ and Sr2+ at the orthoclase (001)–solution interface journal, April 2008

Mechanisms of silica dissolution as inferred from the kinetic isotope effect journal, December 1990

Compilation of PZC and IEP of sparingly soluble metal oxides and hydroxides from literature journal, November 2009

A simple analysis of ion–ion correlation in polyelectrolyte solutions journal, February 1990

Ion–ion correlations in charged colloidal suspensions journal, February 2002

Looking into overcharging in model colloids through electrophoresis: Asymmetric electrolytes journal, March 2003

Multiinstrument Study of the Electrophoretic Mobility of Quartz journal, June 2002

DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment journal, January 2019

Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces journal, January 2018

Title: Rb⁺ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

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Prediction of some weathering trends of plutonic and volcanic rocks based on thermodynamic and kinetic considerations
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Chemical kinetics of water-rock interactions
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Chemical weathering in a tropical watershed, Luquillo Mountains, Puerto Rico III: quartz dissolution rates
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Quartz solubility at low temperatures
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Determination of the Charge Density of Silica Sols
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Studies of the Dissociation of Oxide Surfaces at the Liquid–Solid Interface
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Standard enthalpies of ion adsorption onto oxides from aqueous solutions and mixed solvents
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Co-adsorption of mono- and multivalent ions on silica and alumina
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The pH-Dependent Surface Charging and the Points of Zero Charge
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Surface charge density on silica in alkali and alkaline earth chloride electrolyte solutions
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The pH-dependent surface charging and points of zero charge
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The dissolution kinetics of quartz in aqueous mixed cation solutions
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Dissolution of quartz in aqueous basic solution, 106–236°C: Surface kinetics of “perfect” crystallographic faces
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Controls on silicate dissolution rates in neutral and basic pH solutions at 25°C
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Kinetics of quartz dissolution in electrolyte solutions using a hydrothermal mixed flow reactor
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Dissolution rate of quartz in lead and sodium electrolyte solutions between 25 and 300°C: Effect of the nature of surface complexes and reaction affinity
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The influence of the alkaline earth cations, magnesium, calcium, and barium on the dissolution kinetics of quartz
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Kinetics of amorphous silica dissolution and the paradox of the silica polymorphs
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Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH ^†
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Quartz dissolution: Theory of rough and smooth surfaces
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Mechanisms of classical crystal growth theory explain quartz and silicate dissolution behavior
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A New Hypothesis for the Dissolution Mechanism of Silicates
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Crystal truncation rods and surface roughness
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Surface structure determination by X-ray diffraction
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Phasing of resonant anomalous X-ray reflectivity spectra and direct Fourier synthesis of element-specific partial structures at buried interfaces
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Structures of quartz (100)- and (101)-water interfaces determined by x-ray reflectivity and atomic force microscopy of natural growth surfaces
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Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments
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Structure of hydrated Zn2+ at the rutile TiO2 (110)-aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results
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Elements of Modern X-ray Physics
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Competitive adsorption of strontium and fulvic acid at the muscovite–solution interface observed with resonant anomalous X-ray reflectivity
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Hydrated Cation Speciation at the Muscovite (001)−Water Interface
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Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Generalized Gradient Approximation Made Simple
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Modeling Water Adsorption on Rutile (110) Using van der Waals Density Functional and DFT+U Methods
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Termination and Water Adsorption at the α-Al ₂ O ₃ (012)−Aqueous Solution Interface
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Structure of rutile TiO2 (110) in water and 1molal Rb+ at pH 12: Inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements
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Rb ⁺ and Sr ²⁺ Adsorption at the TiO ₂ (110)−Electrolyte Interface Observed with Resonant Anomalous X-ray Reflectivity
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Adsorption of Rb+ and Sr2+ at the orthoclase (001)–solution interface
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Mechanisms of silica dissolution as inferred from the kinetic isotope effect
journal, December 1990

Compilation of PZC and IEP of sparingly soluble metal oxides and hydroxides from literature
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A simple analysis of ion–ion correlation in polyelectrolyte solutions
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Ion–ion correlations in charged colloidal suspensions
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Looking into overcharging in model colloids through electrophoresis: Asymmetric electrolytes
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Multiinstrument Study of the Electrophoretic Mobility of Quartz
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DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
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Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces
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