Unlocking low overpotential and fast reaction kinetics for high-performance Li-CO2 batteries via single-atom-tailored MoN2
Year: 2026
Type: article
Abstract: Li-CO 2 batteries suffer from high overpotential and sluggish kinetics, calling for efficient cathode catalysts to enhance their charge-discharge performance. Transition metal nitrides have attracted wide attention owing to their high conductivity, good mechanical strength and excellent electrochemical stability. Herein, the two-dimension (2D) Tetra-MoN 2 and 3 d metal single atom modified 2D Tetra-MoN 2 (M@MoN 2 ) were investigated systemically as the cathodes of Li-CO 2 batteries. The thermodynamic and chemical stability of M@MoN 2 were evaluated by binding energy, dissolution potential and ab initio molecular dynamics (AIMD) simulation. The selectivity of Li 2 CO 3 product was revealed by covering the entire reaction network for all M@MoN 2 . Based on the total overpotential (η TOT ) of M@MoN 2 and the decomposition energy barriers of discharge products, Sc@MoN 2 , Ti@MoN 2 , Mn@MoN 2 and Co@MoN 2 exhibited better charge-discharge performance than 2D Tetra-MoN 2 . In addition, the second elementary reaction energy ΔG 2 exhibited a linear relationship with η TOT . Based on the potential structure-activity relationship, Y@MoN 2 was identified to exhibit a lower η TOT compared to 3 d metal single-atom candidates. Our work not only proposed a theoretical approach for the rapid screening of M@MoN 2 as the cathode materials in Li-CO 2 batteries, but also provided profound insights into the design principles of high-performance cathode materials for metal-CO 2 battery systems.
Source: Journal of Energy Storage
Institutions: Yanbian University, Zhejiang University, The University of Tokyo
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,560
OpenAlex ID: W7221173580