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[Display omitted] • Electrochemistry mechanism of Fe-based SMS in LIBs is elucidated. • Two potential adsorption sites of Fe-based SMS are obtained by DFT methods. • Adsorption sites are attractive for Li+ with the increasing of around electrons. • Large amounts of LiH are released to obtain good electrochemical performance. The Solid Molten Salt-Fe 2 O 3 @Polypyrrole (SMS-Fe 2 O 3 @PPy) materials as anode electrode are successfully synthesized by a two-step method and applied for lithium-ion batteries (LIBs). The SMS-Fe 2 O 3 @PPy electrode is composed of Fe-based solid molten salt (SMS), PPy and octahedral Fe 2 O 3 nanoparticles. Importantly, the introduction of PPy not only can provide a coating to suppress the volume expansion but also improve the electrical conductivity of the material. The elegant synergy effectively reduces the volume expansion of the material during the Li+ insertion/extraction process. As an anode for the LIBs, the SMS-Fe 2 O 3 @PPy electrode deliver reversible capacities of 1346 mAh/g at 100 mA g−1, good cycle stability of 1198 mAh/g even after 1000 cycles at 500 mA g−1 and excellent rate performance of 110 mAh/g even at 50 A g−1. It is found that the SMS can provide a large amount of LiH by combining with Li+ in the discharge process. The potential adsorption sites (site A and site B) from SMS were obtained by Density Functional theory (DFT) methods, and the attraction capacity of SMS to Li+ increased with the increasing of the number of electrons around SMS. All above unique advantages lead to a large specific capacity as well as excellent cycling stability, resulting in a considerable electrochemical performance. It can be seen from the excellent electrochemical performance of SMS-Fe 2 O 3 @PPy electrode that portends this will be a promising material for high-performance electrochemical devices. [ABSTRACT FROM AUTHOR]