Enhanced Ion Adsorption on Mineral Nanoparticles

Ho, Tuan A.; Greathouse, Jeffery A.; Lee, Andrew S.; Criscenti, Louise J.

doi:10.1021/acs.langmuir.8b00680

Title: Enhanced Ion Adsorption on Mineral Nanoparticles

Journal Article · Thu May 10 00:00:00 EDT 2018 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.8b00680· OSTI ID:1644070

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^[1]; Lee, Andrew S. ^[1];

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

Classical molecular dynamics simulation was used to study the adsorption of Na⁺, Ca²⁺, Ba²⁺ and Cl-ions on gibbsite edge (1 0 0), basal (0 0 1), and nanoparticle surfaces. The gibbsite nanoparticle consists of both basal and edge surfaces. Simulation results indicate that Na⁺ and Cl^- ions adsorb on both (1 0 0) and (0 0 1) surfaces as inner-sphere species (i.e., no water molecules between an ion and the surface). Outer-sphere Cl^- ions (i.e., one water molecule between an ion and the surface) were also found on these surfaces. On the (1 0 0) edge, Ca²⁺ ions adsorb as inner-sphere and outer-sphere complexes, while on the (0 0 1) surface outer-sphere Ca²⁺ions are the dominant species. Ba²⁺ ions were found as inner-sphere and outer-sphere complexes on both surfaces. Calculated ion surface coverages indicate that, for all ions, surface coverages are always higher on the basal surface compared to the edge surface. More importantly, surface coverages for cations on the gibbsite nanoparticle are always higher than those calculated for (1 0 0) and (0 0 1) surfaces. This enhanced ion adsorption behavior for the nanoparticle is due to the significant number of inner-sphere cations found at nanoparticle corners. Outer-sphere cations do not contribute to the enhanced surface coverage. In addition, there is no ion adsorption enhancement observed for the Cl^- ion. Our work provides a molecular-scale understanding of the relative significance of ion adsorption onto gibbsite basal versus edge surfaces and demonstrates the corner effect on ion adsorption on nanoparticles.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

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

OSTI ID:: 1644070

Alternate ID(s):: OSTI ID: 1473941

Report Number(s):: SAND-2020-7115J; SAND-2018-9865J; 687298

Journal Information:: Langmuir, Vol. 34, Issue 20; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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References (49)

Dynamical Properties of Water and Ions at the Quartz (101)–Water Interface at a Range of Solution Conditions: A Classical Molecular Dynamics Study Bouhadja, M.; Skelton, A. A. The Journal of Physical Chemistry C, Vol. 122, Issue 3 https://doi.org/10.1021/acs.jpcc.7b08214	journal	January 2018
Hydrodynamics in Clay Nanopores Boţan, Alexandru; Rotenberg, Benjamin; Marry, Virginie The Journal of Physical Chemistry C, Vol. 115, Issue 32 https://doi.org/10.1021/jp204772c	journal	July 2011
Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field Cygan, Randall T.; Romanov, Vyacheslav N.; Myshakin, Evgeniy M. The Journal of Physical Chemistry C, Vol. 116, Issue 24 https://doi.org/10.1021/jp3007574	journal	June 2012
Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy Kumar, N.; Andersson, M. P.; van den Ende, D. Langmuir, Vol. 33, Issue 50 https://doi.org/10.1021/acs.langmuir.7b03153	journal	December 2017
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C Koneshan, S.; Rasaiah, Jayendran C.; Lynden-Bell, R. M. The Journal of Physical Chemistry B, Vol. 102, Issue 21 https://doi.org/10.1021/jp980642x	journal	May 1998
Fast Synthesis and Size Control of Gibbsite Nanoplatelets, Their Pseudomorphic Dehydroxylation, and Efficient Dye Adsorption Louaer, Seifeddine; Wang, Yao; Guo, Lin ACS Applied Materials & Interfaces, Vol. 5, Issue 19 https://doi.org/10.1021/am402677v	journal	September 2013
Protonation and Charging of Nanosized Gibbsite (α-Al(OH) ₃ ) Particles in Aqueous Suspension Rosenqvist, Jörgen; Persson, Per; Sjöberg, Staffan Langmuir, Vol. 18, Issue 12 https://doi.org/10.1021/la015753t	journal	June 2002
Computer simulations of NaCl association in polarizable water Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466363	journal	March 1994
Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering Ho, Tuan Anh; Greathouse, Jeffery A.; Wang, Yifeng Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-15639-4	journal	November 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Effect of water on methane and carbon dioxide sorption in clay minerals by Monte Carlo simulations Jin, Zhehui; Firoozabadi, Abbas Fluid Phase Equilibria, Vol. 382 https://doi.org/10.1016/j.fluid.2014.07.035	journal	November 2014
Molecular dynamics study of water and ions transport in nano-pore of layered structure: A case study of tobermorite Hou, Dongshuai; Li, Zongjin Microporous and Mesoporous Materials, Vol. 195 https://doi.org/10.1016/j.micromeso.2014.04.011	journal	September 2014
Molecular Dynamics Simulations of the Interfacial Region between Boehmite and Gibbsite Basal Surfaces and High Ionic Strength Aqueous Solutions Shen, Zhizhang; Ilton, Eugene S.; Prange, Micah P. The Journal of Physical Chemistry C, Vol. 121, Issue 25 https://doi.org/10.1021/acs.jpcc.7b02463	journal	June 2017
Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near-Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study Rao, Qi; Leng, Yongsheng The Journal of Physical Chemistry B, Vol. 118, Issue 37 https://doi.org/10.1021/jp507884w	journal	September 2014
Nanominerals, Mineral Nanoparticles, and Earth Systems Hochella, M. F.; Lower, S. K.; Maurice, P. A. Science, Vol. 319, Issue 5870 https://doi.org/10.1126/science.1141134	journal	March 2008
Limitations of potentiometric studies to determine the surface charge of gibbsite γ-Al(OH)3 particles Jodin, Marie-Camille; Gaboriaud, Fabien; Humbert, Bernard Journal of Colloid and Interface Science, Vol. 287, Issue 2 https://doi.org/10.1016/j.jcis.2005.02.032	journal	July 2005
Nanogibbsite: Synthesis and characterization Kumara, C. K.; Ng, W. J.; Bandara, A. Journal of Colloid and Interface Science, Vol. 352, Issue 2 https://doi.org/10.1016/j.jcis.2010.08.083	journal	December 2010
Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation Ho, Tuan A.; Argyris, D.; Cole, D. R. Langmuir, Vol. 28, Issue 2 https://doi.org/10.1021/la2036086	journal	December 2011
Polarizability effects in molecular dynamics simulations of the graphene-water interface Ho, Tuan A.; Striolo, Alberto The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4789583	journal	February 2013
Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations Katz, Lynn E.; Criscenti, Louise J.; Chen, Chia-chen Journal of Colloid and Interface Science, Vol. 399 https://doi.org/10.1016/j.jcis.2012.05.011	journal	June 2013
Molecular dynamics simulations of cesium adsorption on illite nanoparticles Lammers, Laura N.; Bourg, Ian C.; Okumura, Masahiko Journal of Colloid and Interface Science, Vol. 490 https://doi.org/10.1016/j.jcis.2016.11.084	journal	March 2017
Modeling the Acid–Base Properties of Montmorillonite Edge Surfaces Tournassat, Christophe; Davis, James A.; Chiaberge, Christophe Environmental Science & Technology, Vol. 50, Issue 24 https://doi.org/10.1021/acs.est.6b04677	journal	November 2016
Interfacial structures and acidity of edge surfaces of ferruginous smectites Liu, Xiandong; Cheng, Jun; Sprik, Michiel Geochimica et Cosmochimica Acta, Vol. 168 https://doi.org/10.1016/j.gca.2015.07.015	journal	November 2015
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms Pouvreau, Maxime; Greathouse, Jeffery A.; Cygan, Randall T. The Journal of Physical Chemistry C, Vol. 121, Issue 27 https://doi.org/10.1021/acs.jpcc.7b05362	journal	June 2017
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Toward Modeling Clay Mineral Nanoparticles: The Edge Surfaces of Pyrophyllite and Their Interaction with Water Martins, David M. S.; Molinari, Marco; Gonçalves, Mário A. The Journal of Physical Chemistry C, Vol. 118, Issue 47 https://doi.org/10.1021/jp5070853	journal	November 2014
Direct observation of ionic structure at solid-liquid interfaces: a deep look into the Stern Layer Siretanu, Igor; Ebeling, Daniel; Andersson, Martin P. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04956	journal	May 2014
Molecular models and simulations of layered materials Cygan, Randall T.; Greathouse, Jeffery A.; Heinz, Hendrik Journal of Materials Chemistry, Vol. 19, Issue 17 https://doi.org/10.1039/b819076c	journal	January 2009
Molecular Simulation of Structure and Diffusion at Smectite–Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores Greathouse, Jeffery A.; Hart, David B.; Bowers, Geoffrey M. The Journal of Physical Chemistry C, Vol. 119, Issue 30 https://doi.org/10.1021/acs.jpcc.5b03314	journal	July 2015
Confined Water Dissociation in Disordered Silicate Nanometer-Channels at Elevated Temperatures: Mechanism, Dynamics and Impact on Substrates Hou, Dongshuai; Li, Dengke; Zhao, Tiejun Langmuir, Vol. 32, Issue 17 https://doi.org/10.1021/acs.langmuir.6b00444	journal	April 2016
A molecular dynamics simulation of a water model with intramolecular degrees of freedom Teleman, Olle; Jönsson, Bo; Engström, Sven Molecular Physics, Vol. 60, Issue 1 https://doi.org/10.1080/00268978700100141	journal	January 1987
Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials Předota, M.; Bandura, A. V.; Cummings, P. T. The Journal of Physical Chemistry B, Vol. 108, Issue 32 https://doi.org/10.1021/jp037197c	journal	August 2004
Influence of aluminates on the structure and dynamics of water and ions in the nanometer channel of calcium silicate hydrate (C–S–H) gel Hou, Dongshuai; Li, Tao Physical Chemistry Chemical Physics, Vol. 20, Issue 4 https://doi.org/10.1039/c7cp06985e	journal	January 2018
Charging Behavior of the Gibbsite Basal (001) Surface in NaCl Solution Investigated by AFM Colloidal Probe Technique Gan, Yang; Franks, George V. Langmuir, Vol. 22, Issue 14 https://doi.org/10.1021/la053391+	journal	June 2006
Ion-water interaction potentials derived from free energy perturbation simulations Ȧqvist, Johan The Journal of Physical Chemistry, Vol. 94, Issue 21 https://doi.org/10.1021/j100384a009	journal	October 1990
Adsorption on Hydrous Oxides: ii. Oxalate, Benzoate and Phosphate on Gibbsite Parfitt, R. L.; Fraser, A. R.; Russell, J. D. Journal of Soil Science, Vol. 28, Issue 1 https://doi.org/10.1111/j.1365-2389.1977.tb02294.x	journal	March 1977
Effect of Different Crystal Faces on Experimental Interaction Force and Aggregation of Hematite Hiemstra, Tjisse; Van Riemsdijk, Willem H. Langmuir, Vol. 15, Issue 23 https://doi.org/10.1021/la9903604	journal	November 1999
Interfacial water on crystalline silica: a comparative molecular dynamics simulation study Ho, Tuan A.; Argyris, Dimitrios; Papavassiliou, Dimitrios V. Molecular Simulation, Vol. 37, Issue 3 https://doi.org/10.1080/08927022.2010.513008	journal	March 2011
Water and methane in shale rocks: Flow pattern effects on fluid transport and pore structure Ho, Tuan A.; Striolo, Alberto AIChE Journal, Vol. 61, Issue 9 https://doi.org/10.1002/aic.14869	journal	August 2015
Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments Greathouse, Jeffery A.; Hart, David B.; Ochs, Margaret E. The Journal of Physical Chemistry C, Vol. 116, Issue 51 https://doi.org/10.1021/jp305275q	journal	December 2012
Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models Lavikainen, Lasse P.; Hirvi, Janne T.; Kasa, Seppo Theoretical Chemistry Accounts, Vol. 134, Issue 9 https://doi.org/10.1007/s00214-015-1715-6	journal	August 2015
Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential Kwon, Kideok D.; Newton, Aric G. Geochimica et Cosmochimica Acta, Vol. 190 https://doi.org/10.1016/j.gca.2016.06.021	journal	October 2016
Understanding surface acidity of gibbsite with first principles molecular dynamics simulations Liu, Xiandong; Cheng, Jun; Sprik, Michiel Geochimica et Cosmochimica Acta, Vol. 120 https://doi.org/10.1016/j.gca.2013.06.043	journal	November 2013
Temperature dependence of interfacial structures and acidity of clay edge surfaces Liu, Xiandong; Lu, Xiancai; Cheng, Jun Geochimica et Cosmochimica Acta, Vol. 160 https://doi.org/10.1016/j.gca.2015.04.005	journal	July 2015
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
Absolute acidity of clay edge sites from ab-initio simulations Tazi, Sami; Rotenberg, Benjamin; Salanne, Mathieu Geochimica et Cosmochimica Acta, Vol. 94 https://doi.org/10.1016/j.gca.2012.07.010	journal	October 2012
Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces Zeitler, Todd R.; Greathouse, Jeffery A.; Gale, Julian D. The Journal of Physical Chemistry C, Vol. 118, Issue 15 https://doi.org/10.1021/jp411092b	journal	April 2014
Computer Simulation Using Particles Hockney, R.; Eastwood, J. CRC Press https://doi.org/10.1201/9781439822050	book	January 1988

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Intensive evaluation of radiation stability of phlogopite single crystals under high doses of γ-ray irradiation Wang, Honglong; Sun, Yaping; Chu, Jian RSC Advances, Vol. 9, Issue 11 https://doi.org/10.1039/c8ra08565j	journal	January 2019
Dynamics of carbohydrate strands in water and interactions with clay minerals: influence of pH, surface chemistry, and electrolytes Jamil, Tariq; Gissinger, Jacob R.; Garley, Amanda Nanoscale, Vol. 11, Issue 23 https://doi.org/10.1039/c9nr01867k	journal	January 2019
Maleic Anhydride Cross-Linked β-Cyclodextrin-Conjugated Magnetic Nanoadsorbent: An Ecofriendly Approach for Simultaneous Adsorption of Hydrophilic and Hydrophobic Dyes Yadav, Monika; Das, Manita; Savani, Chirag ACS Omega, Vol. 4, Issue 7 https://doi.org/10.1021/acsomega.9b00881	journal	July 2019

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