Interactions are important: Linking multi-physics mechanisms to the performance and degradation of solid-state batteries
The behaviour of solid-state batteries to many application-relevant operating conditions is
intrinsically multiphysical and multiscale, involving the electrochemical performance and …
intrinsically multiphysical and multiscale, involving the electrochemical performance and …
Pushing the boundaries of lithium battery research with atomistic modelling on different scales
Computational modelling is a vital tool in the research of batteries and their component
materials. Atomistic models are key to building truly physics-based models of batteries and …
materials. Atomistic models are key to building truly physics-based models of batteries and …
Reducing Gases Triggered Cathode Surface Reconstruction for Stable Cathode–Electrolyte Interface in Practical All‐Solid‐State Lithium Batteries
The interfacial compatibility between cathodes and sulfide solid‐electrolytes (SEs) is a
critical limiting factor of electrochemical performance in all‐solid‐state lithium‐ion batteries …
critical limiting factor of electrochemical performance in all‐solid‐state lithium‐ion batteries …
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
We present in full detail a newly developed formalism enabling density functional
perturbation theory (DFPT) calculations from a DFT+ U ground state. The implementation …
perturbation theory (DFPT) calculations from a DFT+ U ground state. The implementation …
From Atoms to Cells: Multiscale Modeling of LiNixMnyCozO2 Cathodes for Li-Ion Batteries
First-generation cathodes for commercial lithium-ion batteries are based on layered
transition-metal oxides. Research on ternary compounds, such as LiCoO2, evolved into …
transition-metal oxides. Research on ternary compounds, such as LiCoO2, evolved into …
Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO2 (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States
SW Fu, J Yang, ZY Zhao, BF Shan, JX Zhang… - Chemistry of …, 2024 - ACS Publications
A profound understanding of the band-edge electronic structure is crucial for advancing the
development of highly efficient photocatalytic materials and unraveling the underlying …
development of highly efficient photocatalytic materials and unraveling the underlying …
Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes
While the transport of ions and electrons in conventional Li-ion battery cathode materials is
well understood, our knowledge of the phonon (heat) transport is still in its infancy. We …
well understood, our knowledge of the phonon (heat) transport is still in its infancy. We …
Quantum prediction of ultra-low thermal conductivity in lithium intercalation materials
Lithium-intercalated layered transition-metal oxides, Li x TMO 2, brought about a paradigm
change in rechargeable batteries in recent decades and show promise for use in …
change in rechargeable batteries in recent decades and show promise for use in …
A Computational Investigation of Channel Structures in Rutile-Related LiM2SbO6 (M = Sc, Fe) as Li-Ion Battery Cathode Materials
IAM Ibrahim, CY Chung - The Journal of Physical Chemistry C, 2024 - ACS Publications
Lithium-ion batteries find extensive applications in numerous electronic devices and have
gained significant attention in recent years. Furthermore, the evaluation of the intrinsic …
gained significant attention in recent years. Furthermore, the evaluation of the intrinsic …
[HTML][HTML] From phonons to the thermal properties of complex thermoelectric crystals: The case of type-I clathrates
Exploiting the structural complexity of crystals at the scale of their unit cell is a well-
established strategy in the search for efficient materials for energy conversion, which aims at …
established strategy in the search for efficient materials for energy conversion, which aims at …