Properties of Layered TMDC Superlattices for Electrodes in Li-Ion and Mg-Ion Batteries.

In this work, we present a first-principles investigation of the properties of superlattices made from transition metal dichalcogenides for use as electrodes in lithium-ion and magnesium-ion batteries. From a study of 50 pairings, we show that, in general, the volumetric expansion, intercalation voltages, and thermodynamic stability of vdW superlattice structures can be well approximated with the average value of the equivalent property for the component layers. We also found that the band gap can be reduced, improving the conductivity.

Computational Study of the Enhancement of Graphene Electrodes for Use in Li-Ion Batteries via Forming Superlattices with Transition Metal Dichalcogenides.

In our study, we examined nine transition metal dichalcogenide (TMDC)-graphene superlattices as potential Li-ion intercalation electrodes. We determined their voltages, with ScS-graphene in T- and R-phases showing the highest at around 3 V, while the others ranged from 0 to 1.5 V.

First principles study of layered scandium disulfide for use as Li-ion and beyond-Li-ion batteries.

The growing demand for high efficiency portable batteries has prompted a deeper exploration for alternative cathode materials. Due to low Earth abundance, scandium has not received much attention, however its low atomic mass makes it ideal for high gravimetric capacity electrodes. Here we have performed a comprehensive first-principles study to assess the performance of layered ScS as a potential cathode for lithium-ion and beyond-lithium-ion batteries.

The Potential of Overlayers on Tin-based Perovskites for Water Splitting.

Photoelectrochemical water splitting is a promising method of clean hydrogen production for green energy uses. Here, we report on a tin-based oxide perovskite combined with an overlayer that shows enhanced bifunctional hydrogen and oxygen evolution. In our first-principles study of tin-based perovskites, based upon density functional theory, we investigate how the formation of a surface affects the electronic properties of these materials.