In this study, a single-atom transition metal coordination compound was introduced into an ultra-high porous carbon material synthesized through carbon dioxide (CO<sub>2</sub>) conversion to design lithium-sulfur battery-exclusive composite material with very excellent electrochemical performance. Since lithium-sulfur batteries have more than five times the theoretical capacity of NCM materials commercially used in conventional lithium-ion batteries, they are emerging to meet the needs of the electric vehicle market that requires high energy storage capacity. However, lithium-sulfur batteries have problems such as a shuttle phenomenon in which soluble active materials are released during oxidation and reduction processes. In addition, reaction kinetics are continuously deteriorated due to a phase transformation process during charging and discharging. However, the electrochemical catalyst and an active material were effectively impregnated into a CO<sub>2</sub>-derived ultra-porous carbon material, which leads to suppressing the shuttle phenomenon and at the same time improving the slow reaction step due to phase change. Also, based on computational chemistry, the adsorption relationship between the single atom transition metal and the sulfur-based active material was identified, and the changes in Gibbs energy and Li ion diffusion energy during charging and discharging were thermodynamically analyzed. As a results, the composite synthesized in this study secured a capacity of up to 730 mAh/g even at a very high current density of 7C.

Ultra-porous carbon electrode design and thermodynamic interpretation of single-atom catalyst effects for high-performance lithium-sulfur batteries

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ACS Fall 2022

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