Month: July 2019

Xingyu’s first paper titled “Water Contributes to Higher Energy Density and Cycling Stability of Prussian Blue Analogue Cathodes for Aqueous Sodium-Ion Batteries” is now published in Chemistry of Materials! In this work, we show that dry Prussian blue analogues (PBAs), one of the most promising cathode materials for aqueous sodium-ion batteries for large-scale energy-storage systems, generally undergo a phase transition from a rhombohedral Na2PR(CN)6 to a tetragonal/cubic PR(CN)6 during Na extraction. However, the presence of water fundamentally alters this phsae behavior, increasing an increase in the average voltage and a reduction in volume change during electrochemical cycling, resulting in both higher energy density and better cycling stability. We also identified four new promising PBA compositions, Na2CoMn(CN)6, Na2NiMn(CN)6, Na2CuMn(CN)6 and Na2ZnMn(CN)6 for further exploration.

Zhi Deng is the lead author in our recently published work in npj Computational Materials on a machine-learned (ML) electrostatic Spectral Neighbor Analysis Potential (eSNAP) for Li3N, a prototypical superionic conductor. By incorporating long-ranged electrostatics, we developed a highly accurate eSNAP model for Li3N that far outperforms traditional potentials in the prediction of energies, forces and properties such as lattice constants, elastic constants, and phonon dispersion curves. Most importantly, we demonstrate that the eSNAP enables long-time, large-scale Li diffusion studies in Li3N, computing the Haven ratio and simulating GB diffusion in Li3N for the first time to excellent agreement with experimental values. Our group members are also co-authors in several recently published works. Group alumnus Zhenbin Wang co-authored “Color Tunable Single-Phase Eu2+ and Ce3+ Co-Activated Sr2LiAlO4 Phosphors” published in Journal of Materials Chemistry C, a work that builds on the Sr2LiAlO4 phosphor previously discovered by our group using data mining and DFT computations to show that co-doping of Eu2+ and Ce3+ can be used to tune the color of the Sr2LiAlO4 phosphor. Zhuoying co-authored a work on “Elucidating the Limit of Li Insertion into the Spinel Li4Ti5O12” published in ACS Materials Letters. Our contribution is using DFT computations to identify […]