Direct in situ measurements of electrical properties of solid-electrolyte interphase on lithium metal anodes.

The solid-electrolyte interphase (SEI) critically governs the performance of rechargeable batteries. An ideal SEI is expected to be electrically insulative to prevent persistently parasitic reactions between the electrode and the electrolyte and ionically conductive to facilitate Faradaic reactions of the electrode. However, the true nature of the electrical properties of the SEI remains hitherto unclear due to the lack of a direct characterization method.

Fullerene binding effects in Al(III)/Zn(II) Porphyrin/Phthalocyanine photophysical properties and charge transport.

We evaluate the fullerene C binding effect; through the metal (Al) and through the ligand (Pc,TPP), on the photophysical and charge transport properties of M-porphyrin(TPP)/phthalocyanine(Pc) (M = Al(III), Zn(II)). We perform density functional theory (DFT) and time-dependent DFT calculations for the macrocycle-C dyads, showing that all systems studied are thermodynamically favorable. The C binding effect on the absorption spectrum is a red-shift of the Q and Soret (B) bands of TPPs and Pcs.

Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field.

Present Li-ion battery (LIB) technology requires strong improvements in performance, energy capacity, charging-time, and cost to expand their application to e-mobility and grid storage. Li-metal is one of the most promising materials to replace commercial anodes such as graphite because of its 10 times higher specific capacity. However, Li-metal has high reactivity with commercial liquid electrolytes; thus, new solid materials are proposed to replace liquid electrolytes when Li-metal anodes are used.

Solid electrolyte interphase formation between the LiLaTiO solid-state electrolyte and a Li-metal anode: an molecular dynamics study.

An molecular dynamics study of an electrochemical interface between a solid-state-electrolyte LiLaTiO and Li-metal is performed to analyze interphase formation and evolution when external electric fields of 0, 0.5, 1.0 and 2.

Molecular dynamics simulations of the first charge of a Li-ion-Si-anode nanobattery.

Rechargeable lithium-ion batteries are the most popular devices for energy storage but still a lot of research needs to be done to improve their cycling and storage capacity. Silicon has been proposed as an anode material because of its large theoretical capacity of ∼3600 mAh/g. Therefore, focus is needed on the lithiation process of silicon anodes where it is known that the anode increases its volume more than 300%, producing cracking and other damages.