Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 15, Pages 7719-7727Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp00087f
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Funding
- Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office
- National Energy Research Scientific Computing Center (NERSC, U.S. Department of Energy Office of Science User Facility) [DE-AC05-00OR22725, DE-AC0205CH11231]
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Hydration of surface ions gives rise to structural heterogeneity and variable exchange kinetics of water at complex mineral-water interfaces. Here, 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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