Regulating the electronic structure of CoP nanoflowers by molybdenum incorporation for enhanced lithium and sodium storage

Abstract Developing novel anode materials with highly efficient and earth-abundant for electrochemical energy storage are vitally paramount, but extremely challenging for the enhancement of alkali ions storage performance. Herein, the rational design of bimetallic Co1-xMoxP encapsulated within nitrogen-doped carbon matrix (Co1-xMoxP/NC) is proposed and explored as anodes for lithium/sodium-ion batteries. Benefiting from the atom-level coordination induced hybrid composites with electronic structure modification and unique nanostructure, the as-prepared Co0.7Mo0.3P/NC obtained by tuning the optimized atom ratio demonstrates superior rate performance and high cycling stability. The density functional theory (DFT) calculation indicates that the improved performance is attributed the optimized electronic structure and enriched density of Fermi energy center. This work not only provides basis for electronic structure engineering from the well-designed metal phosphides, but also opens up a novel avenue for developing advanced electrodes in various electrochemical applications.