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Title: Enhanced Ion Adsorption on Mineral Nanoparticles

Abstract

Classical molecular dynamics simulation was used to study the adsorption of Na +, Ca 2+, Ba 2+ 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, Ca 2+ ions adsorb as inner-sphere and outer-sphere complexes, while on the (0 0 1) surface outer-sphere Ca 2+ions are the dominant species. Ba 2+ 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 numbermore » 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1473941
Report Number(s):
[SAND-2018-9865J]
[Journal ID: ISSN 0743-7463; 667703]
Grant/Contract Number:  
[AC04-94AL85000]
Resource Type:
Accepted Manuscript
Journal Name:
Langmuir
Additional Journal Information:
[ Journal Volume: 34; Journal Issue: 20]; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ho, Tuan A., Greathouse, Jeffery A., Lee, Andrew S., and Criscenti, Louise J. Enhanced Ion Adsorption on Mineral Nanoparticles. United States: N. p., 2018. Web. doi:10.1021/acs.langmuir.8b00680.
Ho, Tuan A., Greathouse, Jeffery A., Lee, Andrew S., & Criscenti, Louise J. Enhanced Ion Adsorption on Mineral Nanoparticles. United States. doi:10.1021/acs.langmuir.8b00680.
Ho, Tuan A., Greathouse, Jeffery A., Lee, Andrew S., and Criscenti, Louise J. Thu . "Enhanced Ion Adsorption on Mineral Nanoparticles". United States. doi:10.1021/acs.langmuir.8b00680. https://www.osti.gov/servlets/purl/1473941.
@article{osti_1473941,
title = {Enhanced Ion Adsorption on Mineral Nanoparticles},
author = {Ho, Tuan A. and Greathouse, Jeffery A. and Lee, Andrew S. and Criscenti, Louise J.},
abstractNote = {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.},
doi = {10.1021/acs.langmuir.8b00680},
journal = {Langmuir},
number = [20],
volume = [34],
place = {United States},
year = {2018},
month = {5}
}

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