Abstract
The sluggish electrochemical kinetics of sulfur species has impeded the wide adoption of lithium-sulfur battery, which is one of the most promising candidates for next-generation energy storage system. Here, we present the electronic and geometric structures of all possible sulfur species and construct an electronic energy diagram to unveil their reaction pathways in batteries, as well as the molecular origin of their sluggish kinetics. By decoupling the contradictory requirements of accelerating charging and discharging processes, we select two pseudocapacitive oxides as electron-ion source and drain to enable the efficient transport of electron/Li+ to and from sulfur intermediates respectively. After incorporating dual oxides, the electrochemical kinetics of sulfur cathode is significantly accelerated. This strategy, which couples a fast-electrochemical reaction with a spontaneous chemical reaction to bypass a slow-electrochemical reaction pathway, offers a solution to accelerate an electrochemical reaction, providing new perspectives for the development of high-energy battery systems.
Highlights
The sluggish electrochemical kinetics of sulfur species has impeded the wide adoption of lithium-sulfur battery, which is one of the most promising candidates for next-generation energy storage system
Based on first-principle calculations, here we construct the electronic energy diagram of various sulfur intermediates to enable a better understanding of the reaction pathways, and the molecular origin of their sluggish electrochemical reaction kinetics
In this work, we investigate the electronic structures of all possible sulfur species involved in lithium-sulfur batteries and construct an electronic energy diagram to illustrate their reaction pathways
Summary
The sluggish electrochemical kinetics of sulfur species has impeded the wide adoption of lithium-sulfur battery, which is one of the most promising candidates for next-generation energy storage system. The electrochemical kinetics of sulfur cathode is significantly accelerated This strategy, which couples a fast-electrochemical reaction with a spontaneous chemical reaction to bypass a slow-electrochemical reaction pathway, offers a solution to accelerate an electrochemical reaction, providing new perspectives for the development of high-energy battery systems. When paired with lithium[6,7,8] or other anodes[9,10,11], the energy density of the full cells can potentially surpass that of LIBs. the electrochemical reactions at sulfur cathodes involve multiple polysulfide intermediates with slow reaction kinetics, which results in batteries with low power and energy densities. By adding metal oxides as fast-responsive electron-ion reservoirs, which can rapidly react with the sulfur species during charging/ discharging process, sulfur cathodes with dramatically improved kinetics, energy, and power density are achieved
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