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

Abstract

This article shows the highly suitable potential of ScS2 as a cathode material, with suggested capacities comparable to NMC and other presently practiced electrode materials.

First principles study of layered transition metal dichalcogenides for use as electrodes in Li-ion and Mg-ion batteries

“…Conversely, ScS 2 is an example of a material which loses its conductive nature once fully intercalated, further discussion of this has been presented elsewhere. 60 In this situation, the addition of electrons fills states until the next band gap is reached. Finally, in Fig.…”

“…The promise of ScS 2 has recently been presented elsewhere. 60 In a similar manner we consider magnesium intercalation, with eqn (1) allowing us to obtain the average magnesium intercalation potentials vs. Mg/Mg 2+ . We present the results for the TMDC suldes in Fig.…”

“…54,55 Other materials, such as CrS 2 56,57 and ScS 2 , 58,59 are not stable without intercalants, though it is possible to synthesise them in their intercalated forms. ScS 2 in particular has recently been suggested as a promising electrode, 60 promising an ideal cathode voltage of 4.5 V and a reversible capacity of 183 mA h g −1 . The post-transition metal sulde SnS 2 has also been the subject of many studies, [61][62][63][64][65][66][67][68][69][70] however it has been shown to readily undergo conversion to Li 2 S and elemental tin.…”

“…83 Finally, doping and functionalisation [84][85][86][87][88] can improve chemical and thermal stability, and allow for some control of the operating voltage. 60 However, to understand the improvements that arise from each of these methods, an understanding of the fundamental electrochemical properties of the bulk structures is rst needed. Properties such as the volumetric expansion, the intercalation voltage, and the intercalation capacity need to be established in a consistent manner as these are vital for discussions of electrode materials.…”

Strain engineering of Li+ion migration in olivine phosphate cathode materials LiMPO4(M = Mn, Fe, Co) and (LiFePO4)n(LiMnPO4)msuperlattices

“…LiFePO 4 ), 18 metal disulfides (e.g. MoS 2 , ScS 2 and VS 2 ) [19][20][21] and transition metal oxychalcogenides (e.g. V 2 S 2 O, V 2 Se 2 O and V 2 Te 2 O).…”