Ab initio investigation of layered MoS2 electrodes for aqueous zinc batteries via interlayer engineering
Year: 2024
Type: article
Abstract: Rechargeable zinc batteries with aqueous electrolytes have traditionally suffered from inferior electrochemical and kinetic performance due to poor accommodation of zinc within the electrodes. Engineered transition metal dichalcogenides (TMDs), with their tunable interlayer spacings, are a promising class of materials for the electrodes to address these limitations, offering potential for fast atomic transport and effective intercalation. Here we investigate in detail the atomic scale mechanism of aqueous zinc intercalation in a prototypical layer-expanded TMD, MoS2. Using systematic first principles density functional theory simulations, we show that the presence of water molecules within bulk unmodified MoS2 decreases stability and diffusion kinetics of intercalated zinc. Optimisation of interlayer distances improves the kinetics in all cases. 1T-MoS2 retains a stable calculated voltage of 0.8 V, showing suitability as the anode material, while 2H-MoS2 has poor stability above zinc concentrations of 0.03 per MoS2 formula unit. 1T-MoS2 is thermodynamically favourable above zinc concentrations of 0.25 zinc per MoS2 formula unit at all engineered interlayer distances, with a specific capacity of 232 mAh g-1. The key findings of the study advance the understanding of the trade-off between electrochemical capacity and kinetics, thus highlighting an approach to improved anodic performance of MoS2 for aqueous zinc batteries.
Source: Journal of Power Sources
Authors: Victor Le, Mingchao Wang, Nikhil V. Medhekar
Institutions: Monash University, The University of Queensland
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,110
OpenAlex ID: W4405575998