期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 143, 期 41, 页码 17079-17089出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.1c06905
关键词
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资金
- Energy & Biosciences Institute [PT78832]
- National Science Foundation Partnership for Innovation PFI program [2044465]
- Australian Government Research Training Program Scholarship
- Australian Institute for Nuclear Science and Engineering Postgraduate Research Award
- Australian Research Council [DP200100959, FT200100707]
- Australian Research Council [FT200100707] Funding Source: Australian Research Council
- Translational Impacts
- Dir for Tech, Innovation, & Partnerships [2044465] Funding Source: National Science Foundation
This work details the structure and dynamics of Mg2+-stabilized rotor phase material gamma-Na3PO4, highlighting the importance of considering the whole system when developing an atomic level picture of structure and dynamics, which is critical in the rational design and optimization of energy materials. Long-range Na+ self-diffusion was probed by quasi-elastic neutron scattering and subsequently modeled via a jump diffusion matrix with consideration of the phosphate anion rotations, pointing to coupled anion-cation dynamics.
In parallel with advances in the synthesis of solid-state ionic conductors, there is a need to understand the underlying mechanisms behind their improved ionic conductivities. This can be achieved by obtaining an atomic level picture of the interplay between the structure of materials and the resultant ionic diffusion processes. To this end, the structure and dynamics of Mg2+-stabilized rotor phase material gamma-Na3PO4, characterized by neutron scattering, are detailed in this work. The Mg2+-stabilized rotor phase is found to be thermally stable from 4 to 650 K. However, signatures of orientational disorder of the phosphate anions are also evident in the average structure. Long-range Na+ self-diffusion was probed by quasi-elastic neutron scattering and subsequently modeled via a jump diffusion matrix with consideration of the phosphate anion rotations. The resultant diffusion model points directly to coupled anion-cation dynamics. Our approach highlights the importance of considering the whole system when developing an atomic level picture of structure and dynamics, which is critical in the rational design and optimization of energy materials.
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