The poor stability of transition metal (TM) layered oxide cathode materials upon exposure to moisture poses a significant challenge,hindering their widespread practical use in sodium-ion batteries.To facilitate the se...The poor stability of transition metal (TM) layered oxide cathode materials upon exposure to moisture poses a significant challenge,hindering their widespread practical use in sodium-ion batteries.To facilitate the selection of suitable dopants for enhancing air stability,we propose energy-based descriptors to assess material stability and water-material interactions.These descriptors are assessed through density functional theory (DFT) calculations,focusing on the onset of water insertion in NaTm_(x)Ni_(1-x)O_(2) (Tm = Ti,Mn) cathode materials.The importance of energy-based descriptors is highlighted by examples discussed where,despite having large sodium layer disruption and expansion of the surface layers due to water insertion,the formation of hydrogen bonds and charge transfer between water and the oxide layers greatly stabilize the NaTm_(x)Ni_(1-x)O_(2) structure,thus promoting water insertion.The energy descriptors are used in a materials screening protocol to predict the water stability trends in sodium-ion battery materials and to understand the effect of dopants in mitigating the air stability issue.展开更多
This short perspective summarizes recent findings on the role of residual lithium present on the surface of layered Ni-rich oxide cathode materials in liquid-and solid-electrolyte based batteries,with emphasis placed ...This short perspective summarizes recent findings on the role of residual lithium present on the surface of layered Ni-rich oxide cathode materials in liquid-and solid-electrolyte based batteries,with emphasis placed on the carbonate species.Challenges and future research opportunities in the development of carbonate-containing protective nanocoatings for inorganic solid-state battery applications are also discussed.展开更多
基金supported by the Science and Engineering Research Board,Grant No.CRG/2021/005979 and CRG/2022/008058the National Supercomputing Mission DST/NSM/R&D_HPC_Applications/2021/02.
文摘The poor stability of transition metal (TM) layered oxide cathode materials upon exposure to moisture poses a significant challenge,hindering their widespread practical use in sodium-ion batteries.To facilitate the selection of suitable dopants for enhancing air stability,we propose energy-based descriptors to assess material stability and water-material interactions.These descriptors are assessed through density functional theory (DFT) calculations,focusing on the onset of water insertion in NaTm_(x)Ni_(1-x)O_(2) (Tm = Ti,Mn) cathode materials.The importance of energy-based descriptors is highlighted by examples discussed where,despite having large sodium layer disruption and expansion of the surface layers due to water insertion,the formation of hydrogen bonds and charge transfer between water and the oxide layers greatly stabilize the NaTm_(x)Ni_(1-x)O_(2) structure,thus promoting water insertion.The energy descriptors are used in a materials screening protocol to predict the water stability trends in sodium-ion battery materials and to understand the effect of dopants in mitigating the air stability issue.
基金F Strauss acknowledges financial support from the Fonds der Chemischen Industrie(FCI)through a Liebig fellowship.This work was partially supported by BASF SE.
文摘This short perspective summarizes recent findings on the role of residual lithium present on the surface of layered Ni-rich oxide cathode materials in liquid-and solid-electrolyte based batteries,with emphasis placed on the carbonate species.Challenges and future research opportunities in the development of carbonate-containing protective nanocoatings for inorganic solid-state battery applications are also discussed.
