High-temperature MoPc-derived Mo-N-C based material as an anode for lithium-ion batteries

The development of high-performance anode materials is critical for advancing lithium-ion battery (LIB) technology due to demands for enhanced Li + storage, rapid charge-transfer kinetics, and long-term electrode stability. This work presents the synthesis of a nitro-functionalized molybdenum phthalocyanine (MoPc) and its post-synthesis transformation via high-temperature carbonization into an effective anode material, conducted at 500 and 1000 °C for 2 h in a nitrogen atmosphere. TGA, XRD, Raman spectroscopy, and XPS analysis reveal carbonization at 1000 °C successfully converts the molecular crystal into an oxo‑molybdenum nanocomposite species embedded in a nitrogen- and oxygen-doped disordered carbon matrix. This structure combines high electrical conductivity, abundant active sites, and robust porosity, as confirmed by BET and SEM analysis. As a result, the sample carbonized at 1000 °C (MoPc-1000) performed the best electrochemically, with a high initial discharge capacity of 1518 mA g −1 and excellent cycling performance of 1152 mA g −1 after 160 cycles at 0.1 A g −1 . Furthermore, the material demonstrated high rate capability, with a capacity of 802 mA g −1 at 0.5 A g −1 . This study not only developed a simple molecular precursor route for creating high-capacity, long-lasting carbon metal oxide anode materials but also demonstrates stable Li + storage through combined intercalation in the carbon matrix and conversion-type reaction associated with Mo-related redox sites. • Nitro-MoPc is employed to produce in-situ Mo-N-C via controlled pyrolysis. • Porous N,O-doped carbon network anchors electroactive Mo species. • Electrode enables stable Li + storage through dual intercalation-conversion steps. • Mo oxidation states facilitate coupled charge-transfer processes.