Narrowing the gap between theoretical and practical capacities in Li‐ion layered oxide cathode materials
Although layered lithium oxides have become the cathode of choice for state‐of‐the‐art Li‐
ion batteries, substantial gaps remain between the practical and theoretical energy …
ion batteries, substantial gaps remain between the practical and theoretical energy …
Rechargeable alkali-ion battery materials: theory and computation
Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a
truly transformative technology, providing portable energy storage for devices ranging from …
truly transformative technology, providing portable energy storage for devices ranging from …
Boosting rechargeable batteries R&D by multiscale modeling: myth or reality?
This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …
used to design and optimize the current and next generation rechargeable battery cells …
Materials design rules for multivalent ion mobility in intercalation structures
The diffusion of ions in solid materials plays an important role in many aspects of materials
science such as the geological evolution of minerals, materials synthesis, and in device …
science such as the geological evolution of minerals, materials synthesis, and in device …
Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
Batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising
candidates for achieving higher energy density than available with current Li-ion technology …
candidates for achieving higher energy density than available with current Li-ion technology …
Modeling and simulation of lithium-ion batteries from a systems engineering perspective
The lithium-ion battery is an ideal candidate for a wide variety of applications due to its high
energy/power density and operating voltage. Some limitations of existing lithium-ion battery …
energy/power density and operating voltage. Some limitations of existing lithium-ion battery …
The configurational space of rocksalt‐type oxides for high‐capacity lithium battery electrodes
A unifying theory is presented to explain the lithium exchange capacity of rocksalt‐like
structures with any degree of cation ordering, and how lithium percolation properties can be …
structures with any degree of cation ordering, and how lithium percolation properties can be …
Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes
MD Bhatt, C O'Dwyer - Physical chemistry chemical physics, 2015 - pubs.rsc.org
There is an increasing worldwide demand for high energy density batteries. In recent years,
rechargeable Li-ion batteries have become important power sources, and their performance …
rechargeable Li-ion batteries have become important power sources, and their performance …
Phase Stability and Transport Mechanisms in Antiperovskite Li3OCl and Li3OBr Superionic Conductors
We investigate phase stability and ionic transport mechanisms in two recently discovered
superionic conductors, Li3OX (X= Cl, Br), from first principles. These compounds, which …
superionic conductors, Li3OX (X= Cl, Br), from first principles. These compounds, which …
Coordinate transformation, orthogonal collocation, model reformulation and simulation of electrochemical-thermal behavior of lithium-ion battery stacks
In this paper, a simple transformation of coordinates is proposed that facilitates the efficient
simulation of the non-isothermal lithium-ion pseudo 2-D battery model. The transformed …
simulation of the non-isothermal lithium-ion pseudo 2-D battery model. The transformed …