With the development of artificial intelligence and the intersection of machine learning (ML)
and materials science, the reclamation of ML technology in the realm of lithium ion batteries …

The development of modern civil industry, energy and information technology is inseparable
from the rapid explorations of new materials. However, only a small fraction of materials …

Additives in the electrolytes of Li-S batteries aim to increase overall capacity, improve L i+
ion conductivity, enhance cyclability, and mitigate the shuttle effect, which is one of the major …

Multivalent batteries are an energy storage technology with the potential to surpass lithium-
ion batteries; however, their performance have been limited by the low voltages and poor …

We report a dataset of 96640 crystal structures discovered and computed using our
previously published autonomous, density functional theory (DFT) based, active-learning …

A significant driving force behind the brisk research on rechargeable batteries, particularly
lithium-ion batteries (LiBs) in high-performance applications, is the development of portable …

In this work, we predict the effects of beryllium (Be) do** on β 12 borophene as an
electrode material for lithium-ion batteries (LIBs) and sodium-ion batteries (NIBs) by using …

In this study, we employed first-principles calculations to predict the influence of Si, H, O, P,
S, Se, F, and Cl surface functionalization on Zr3C2 MXene, serving as an electrode material …

Quaternary chalcogenides of different structure types continue to be of interest due to the
novel physical properties they exhibit and for applications ranging from optoelectronics to …

Metal ion intercalation into van der Waals gaps of layered materials is vital for large-scale
electrochemical energy storage. Transition-metal sulfides, ABS4 (where A and B represent …