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Updated: Jul 23, 2026

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
Published on: August 12, 2013
DFT-driven design of efficient dual-atom electrocatalysts for lithium-sulfur batteries: Fe dimers supported on
Shaobo Jia1, Chou Wu2, Haiyan Zhu2
1Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of ModernPhysics, Northwest University, Xi'an, Shaanxi 710069, China; Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710127 Xi'an, China.
Abstract:
Lithium-sulfur (Li-S) batteries have garnered widespread attention and research due to their high theoretical capacity and energy density. However, their commercialization is hindered by several issues, including low electrical conductivity of the sulfur electrode, the polysulfide shuttle effect, and slow charge-discharge kinetics. Double-atom transition metal phthalocyanines (M2-Pc), which are large conjugated compounds with M2-N12 rings, have potential application value in electrochemical catalysis due to their unique electronic structures and metal coordination properties. Through a five-step screening strategy, the study investigated the catalytic activity of a series of M2-Pc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) towards S8/LiPSs. The results show that Fe2-Pc exhibits the best catalytic activity, attributed to its low Gibbs free energy (0.88 eV) in the rate-limiting step of the discharge reaction and its low decomposition energy barrier (0.72 eV) of Li2S during the charge reaction. Additionally, the integral of crystal orbital Hamiltonian population (ICOHP) can serve as a descriptor for the catalytic activity related to the decomposition energy barrier of Li2S during the charging process. This provides theoretical guidance for the design of Li-S battery cathode materials and further experimental work.
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