Hydration structure and water exchange kinetics at xenotime–water interfaces: implications for rare earth minerals separation

Roy, Santanu; Wu, Lili; Srinivasan, Sriram Goverapet; Stack, Andrew G.; Navrotsky, Alexandra; Bryantsev, Vyacheslav S.

doi:10.1039/D0CP00087F

Title: Hydration structure and water exchange kinetics at xenotime–water interfaces: implications for rare earth minerals separation

Journal Article · 26 February 2020 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI: https://doi.org/10.1039/D0CP00087F · OSTI ID:1606748

^[1]; Wu, Lili ^[2];

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of California, Davis, CA (United States)
Univ. of California, Davis, CA (United States); Arizona State Univ., Tempe, AZ (United States)

Hydration of surface ions gives rise to structural heterogeneity and variable exchange kinetics of water at complex mineral–water interfaces. In this work, we employ ab initio molecular dynamics (AIMD) simulations and water adsorption calorimetry to examine the aqueous interfaces of xenotime, a phosphate mineral that contains predominantly Y³⁺ and heavy rare earth elements. Consistent with natural crystal morphology, xenotime is predicted to have a tetragonal prismatic shape, dominated by the {100} surface. Hydration of this surface induces multilayer interfacial water structures with distinct OH orientations, which agrees with recent crystal truncation rod measurements. The exchange kinetics between two adjacent water layers exhibits a wide range of underlying timescales (5–180 picoseconds), dictated by ion–water electrostatics. Adsorption of a bidentate hydroxamate ligand reveals that {100} xenotime surface can only accommodate monodentate coordination with water exchange kinetics strongly depending on specific ligand orientation, prompting us to reconsider traditional strategies for selective separation of rare-earth minerals.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1606748

Alternate ID(s):: OSTI ID: 1606459

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 22, Issue 15; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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