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Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [1];  [2]
  1. Department of Earth, Environmental & Resource Sciences, University of Texas at El Paso, El Paso, Texas 77968 United States
  2. Department of Geosciences, Georgia State University, Atlanta, Georgia 30303, United States
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Not provided.

Research Organization:
Georgia State Univ., Atlanta, GA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0012186
OSTI ID:
1977964
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 126, Issue 26; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (33)

Prediction of surface charge on oxides in salt solutions: Revisions for 1:1 (M+L−) electrolytes journal January 2005
Quantifying Specific Ion Effects on the Surface Potential and Charge Density at Silica Nanoparticle–Aqueous Electrolyte Interfaces journal July 2016
Surface Complexation Modeling of Yb(III) and Cs(I) Sorption on Silica journal April 1999
What are the main contributions to the total enthalpy of displacement accompanying the adsorption of some multivalent metals at the silica–electrolyte interface? journal April 2013
Alkali and alkaline earth metal chloride solutions influence sulfide mineral dissolution journal September 2015
Rb + Adsorption at the Quartz(101)–Aqueous Interface: Comparison of Resonant Anomalous X-ray Reflectivity with ab Initio Calculations journal February 2015
Interactions of Al(III), La(III), Gd(III), and Lu(III) with the Fused Silica/Water Interface Studied by Second Harmonic Generation journal August 2010
Adsorption of Singly Charged Ions at the Hydroxylated (0001) α-Quartz/Water Interface journal February 2016
Electrolytes at the Hydroxylated (0001) α-Quartz/Water Interface: Location and Structural Effects on Interfacial Silanols by DFT-Based MD journal June 2016
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability journal March 2021
Phase-referenced nonlinear spectroscopy of the α-quartz/water interface journal December 2016
A New Hypothesis for the Dissolution Mechanism of Silicates journal August 2012
Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces journal April 2020
Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (1 0 1)-water interface and its relation to dissolution as a function of solution pH and ionic strength journal May 2014
Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface journal October 2016
Throwing Salt into the Mix: Altering Interfacial Water Structure by Electrolyte Addition journal December 2013
Separating the pH-Dependent Behavior of Water in the Stern and Diffuse Layers with Varying Salt Concentration journal September 2017
Calorimetric study of alkali and alkaline-earth cation adsorption and exchange at the quartz-solution interface journal October 2017
Computer Simulations of Quartz (101)–Water Interface over a Range of pH Values journal April 2015
Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface journal March 2011
Evidence of the Existence of Three Types of Species at the Quartz−Aqueous Solution Interface at pH 0−10: XPS Surface Group Quantification and Surface Complexation Modeling journal March 2002
Projector augmented-wave method journal December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Gibbsite (100) and Kaolinite (100) Sorption of Cadmium(II): A Density Functional Theory and XANES Study of Structures and Energies journal June 2019
Ion Exchange Thermodynamics at the Rutile–Water Interface: Flow Microcalorimetric Measurements and Surface Complexation Modeling of Na–K–Rb–Cl–NO 3 Adsorption journal May 2017
Energetics of arsenate sorption on amorphous aluminum hydroxides studied using flow adsorption calorimetry journal May 2006
An integrated flow microcalorimetry, infrared spectroscopy and density functional theory approach to the study of chromate complexation on hematite and ferrihdyrite journal August 2017
Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers journal March 2011
Calorimetric acid-base titrations of aqueous goethite and rutile suspensions journal September 1986
Surface acidity of metal oxides immersed in water: A critical analysis of thermodynamic data journal November 1990
Enthalpy Changes for Brønsted Acid-Base Reactions on Silica journal March 1994
A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution journal December 2011

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Related Subjects

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