Charge Transfer and Electronic Structure

Bader charge, differential charge density, DOS, COHP, ELF, work function

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Service Overview

Analyze the electronic interactions between polysulfides and the host material to determine the catalytic activation ability of the material

Case Reference

Nature Catalysis: New Criteria for Lithium-Sulfur Catalysis: Theoretical Calculations Reveal that Energy Barriers Cannot Be the Only Factor in Lithium-Sulfur Reactions

In the past, when working with lithium-sulfur and lithium-oxygen systems, people were more accustomed to using thermodynamic indicators such as adsorption energy, reaction energy barrier, and free energy to screen catalysts. However, what truly blocks the reaction is often not whether the first step of the reaction can occur, but rather that the accumulation of insulating solid intermediates such as Li₂S₂ and Li₂O₂ blocks electron transport, making it increasingly difficult for subsequent reactions to continue.

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