Mineral–Water Interface Structure of Xenotime (YPO4) {100}

Stack, Andrew G.; Stubbs, Joanne E.; Srinivasan, Sriram Goverapet; Roy, Santanu; Bryantsev, Vyacheslav S.; Eng, Peter J.; Custelcean, Radu; Gordon, Alexander D.; Hexel, Cole R.

doi:10.1021/acs.jpcc.8b04015

Title: Mineral–Water Interface Structure of Xenotime (YPO₄) {100}

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Abstract

Crystal truncation rod (CTR) measurements and density functional theory (DFT) calculations were performed to determine the atomic structure of the mineral–water interface of the {100} surface of xenotime (nominally YPO₄). This mineral is important, because it incorporates a variety of rare earth elements (REEs) in its crystal structure. REEs are critical materials necessary for a variety of renewable and energy efficient technologies. Current beneficiation techniques are not highly selective for REE ore minerals, and large amounts go to waste; this is a first step toward designing more efficient beneficiation. Evidence is found for minor relaxation of the surface within the topmost monolayer with little or no relaxation in subsurface layers. Justification for ordered water at the interface is found, where water binds to surface cations and donates hydrogen bonds to surface phosphates. The average bond lengths between cations and oxygens on water are 228 pm in the best fit to the CTR data, versus 243 and 251 pm for the DFT. No agreement on water positions bound to surface phosphates is obtained. Altogether, the findings suggest that ligands used in beneficiation with a single anionic headgroup, such as fatty acids, will have limited selectivity for xenotime relative to undesirable minerals.

Authors:

^[1];

^[2];

^[1];

^[1]; Eng, Peter J. ^[2];

^[1]; Gordon, Alexander D. ^[3];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Chicago, Chicago, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Signature Science, LLC, Austin, TX (United States)

Publication Date:: Wed Aug 08 00:00:00 EDT 2018

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:: USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

OSTI Identifier:: 1474584

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 122; Journal Issue: 35; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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

Citation Formats


                    Stack, Andrew G., Stubbs, Joanne E., Srinivasan, Sriram Goverapet, Roy, Santanu, Bryantsev, Vyacheslav S., Eng, Peter J., Custelcean, Radu, Gordon, Alexander D., and Hexel, Cole R. Mineral–Water Interface Structure of Xenotime (YPO4) {100}.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.jpcc.8b04015.

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                    Stack, Andrew G., Stubbs, Joanne E., Srinivasan, Sriram Goverapet, Roy, Santanu, Bryantsev, Vyacheslav S., Eng, Peter J., Custelcean, Radu, Gordon, Alexander D., & Hexel, Cole R. Mineral–Water Interface Structure of Xenotime (YPO4) {100}.  United States.  https://doi.org/10.1021/acs.jpcc.8b04015

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                    Stack, Andrew G., Stubbs, Joanne E., Srinivasan, Sriram Goverapet, Roy, Santanu, Bryantsev, Vyacheslav S., Eng, Peter J., Custelcean, Radu, Gordon, Alexander D., and Hexel, Cole R. Wed .  
"Mineral–Water Interface Structure of Xenotime (YPO4) {100}".  United States.  https://doi.org/10.1021/acs.jpcc.8b04015.  https://www.osti.gov/servlets/purl/1474584.

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@article{osti_1474584,

  title        = {Mineral–Water Interface Structure of Xenotime (YPO4) {100}},

  author       = {Stack, Andrew G. and Stubbs, Joanne E. and Srinivasan, Sriram Goverapet and Roy, Santanu and Bryantsev, Vyacheslav S. and Eng, Peter J. and Custelcean, Radu and Gordon, Alexander D. and Hexel, Cole R.},

  abstractNote = {Crystal truncation rod (CTR) measurements and density functional theory (DFT) calculations were performed to determine the atomic structure of the mineral–water interface of the {100} surface of xenotime (nominally YPO4). This mineral is important, because it incorporates a variety of rare earth elements (REEs) in its crystal structure. REEs are critical materials necessary for a variety of renewable and energy efficient technologies. Current beneficiation techniques are not highly selective for REE ore minerals, and large amounts go to waste; this is a first step toward designing more efficient beneficiation. Evidence is found for minor relaxation of the surface within the topmost monolayer with little or no relaxation in subsurface layers. Justification for ordered water at the interface is found, where water binds to surface cations and donates hydrogen bonds to surface phosphates. The average bond lengths between cations and oxygens on water are 228 pm in the best fit to the CTR data, versus 243 and 251 pm for the DFT. No agreement on water positions bound to surface phosphates is obtained. Altogether, the findings suggest that ligands used in beneficiation with a single anionic headgroup, such as fatty acids, will have limited selectivity for xenotime relative to undesirable minerals.},

  doi          = {10.1021/acs.jpcc.8b04015},

  journal      = {Journal of Physical Chemistry. C},

  number       = 35,

  volume       = 122,

  place        = {United States},

  year         = {Wed Aug 08 00:00:00 EDT 2018},

  month        = {Wed Aug 08 00:00:00 EDT 2018}

}

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Title: Mineral–Water Interface Structure of Xenotime (YPO4) {100}

Abstract

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Title: Mineral–Water Interface Structure of Xenotime (YPO₄) {100}