In a recent study published by Proceedings of the National Academy of Sciences USA, Center for Nanoscale Materials researchers demonstrated perovskite nickelates as Li-ion shuttles with simultaneous suppression of electronic transport via Mott transition.
Li ions diffuse rapidly within an SNO lattice of yellow, red and green spheres. Quantum calculations show hopping of Li ions (purple sphere) between tetrahedral sites (purple dotted circles). NiO6 octahedra are highlighted in green. (Image by Argonne National Laboratory.)
Scientific achievement
A solid state Li ion shuttle was created with rapid diffusion and reduced activation barriers by incorporating Li ions into a common crystal structure (SNO, SmNiO3 perovskite) under voltage bias.
Significance and impact
Solid state Li ion conductors based on the perovskite structure were created for potential use in energy conversion and information processing applications.
Research details
- Synchrotron XRR and XRD measurements were performed at the Advanced Photon Source.
- The high-performance computing Carbon cluster at the Center for Nanoscale Materials hosted first-principles DFT calculations and production simulations runs were run at the Argonne Leadership Computing Facility.
DOI: https://doi.org/10.1073/pnas.1805029115
Work was performed in part at the Center for Nanoscale Materials, Advanced Photon Source and Argonne Leadership Computing Facility.
About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science. Together the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative. The NSRCs are located at DOE’s Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, Sandia and Los Alamos National Laboratories. For more information about the DOE NSRCs, please visit https://science.osti.gov/User-Facilities/User-Facilities-at-a-Glance.
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