Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

Abstract

Computational study on effect of F and Li-excess on Li migration finds fluorination has no significant detrimental effect on Li barrier.

Activated Internetwork Pathways in Partially‐Disordered Spinel Cathode Materials with Ultrahigh Rate Performance

“…0‐TM channels are associated with low‐barriers, although the 1‐TM channel can also participate in Li diffusion in fluorinated orthorhombic LiMnO 2 . [ 13 ] Channels with 2‐TM do not allow for Li transport; thus, materials with higher concentration of 2‐TM channels have been found to have poorer Li diffusivity. [ 14 ] Although 3‐TM and 4‐TM channels do not participate in Li transport, these metal‐rich channels are considered in this study because conventional spinel contains 4‐TM channel SRO.…”

“…[ 7 ] The SRO concentrations in our simulated configurations reveal that this directly correlates with LMOF06 having more 0‐TM channels, consistent with the previously established understanding of transport in disordered materials. While 1‐TM channels may also participate in Li transport, [ 13 ] their concentration is similar in LMOF06 and LMOF03.…”

Insight into CO selective chemisorption from syngas mixtures through Li2MnO3; a new H2 enrichment material

“…Then, these phases evolved to LiMnO 2 at 560 °C, which implied the reduction of the manganese cations from Mn 4+ to Mn 3+ and the oxygen release from the crystal structure, leading to a rearrangement of the different species, through the mobility of Mn ions from octahedral sites to tetrahedral sites allowing the lithium diffusion from the transition metal (TM) layer to the lithium layer or corrugated lithium layer in the o-LiMnO 2 compound. [36][37][38][39][40] Finally, the LiMnO 2 evolved to Li 2 O and MnO at 725 °C, due to reduction of the manganese cations Mn 3+ to Mn 2+ and the oxygen release that was evidenced by the dynamic thermogram (observed as a weight loss). Based on these results, eqn (9) describes the evolution of the Li 2 -MnO 3 crystal phase in a reductive atmosphere in wellagreement with previous works.…”

Effect of Intrinsic Pore Distribution on Ion Diffusion Kinetics of Supercapacitor Electrode Surface

“…For NiCoP (1 1 1) slab model, a vacuum of 15 Å was applied to avoid spurious interactions in nonperiodic directions. The climbing nudged elastic band method was used to evaluate K ion migration barrier energies. − …”