A5102658621- Advancements in Battery Materials
- Polyoxometalates: Synthesis and Applications
- Advanced Battery Materials and Technologies
- Metal-Organic Frameworks: Synthesis and Applications
- Conducting polymers and applications
- Semiconductor materials and interfaces
- Advanced Battery Technologies Research
University of California, San Diego
2024-2025
P2-type Na2/3Ni1/3Mn2/3O2 (PNNMO) has been extensively studied because of its desirable electrochemical properties as a positive electrode for sodium-ion batteries. PNNMO exhibits intralayer transition-metal ordering Ni and Mn Na+/vacancy ordering. The is often considered major impediment to fast Na+ transport can be affected by We show neutron/X-ray diffraction density functional theory (DFT) calculations that Li doping (Na2/3Li0.05Ni1/3Mn2/3O2, LFN5) promotes ABC-type interplanar Ni/Mn...
The structure-property relationships of metal-organic framework (MOF) based solid-state electrolytes are not well understood. Herein, a systematic investigation twelve Zr(IV)-based UiO-66 MOFs with varying ether-chain functional groups was carried out to elucidate the critical microscopic interactions that facilitate improved electrolyte performance. Enhanced sampling molecular dynamics (MD) simulations were employed and revealed three-tier ion hopping mechanism: linker-linker hopping,...
The structure-property relationships of metal-organic framework (MOF) based solid-state electrolytes are not well understood. Herein, a systematic investigation twelve Zr(IV)-based UiO-66 MOFs with varying ether-chain functional groups was carried out to elucidate the critical microscopic interactions that facilitate improved electrolyte performance. Enhanced sampling molecular dynamics (MD) simulations were employed and revealed three-tier ion hopping mechanism: linker-linker hopping,...
P2-typeNa 2/3 Ni 1/3 Mn O 2 (PNNMO) has been extensively studied because of itsdesirable electrochemical properties as a positive electrode for sodium ion batteries. PNNMO exhibits intralayer transition metal ordering and Na + /vacancy ordering. The is often considered major impediment to fast transport can be affected by the We show neutron/X-ray diffraction density functional theory (DFT) calculations that Li doping (Na 0.05 , LFN5) promotes ABC-type interplanar Ni/Mn without disrupting...