Synergistic effect of molybdenum dioxide wrapped nitrogen doped carbon nanotubes in binder-free anodes for enhanced lithium storage properties

• Published in: Nanotechnology 2024-11, Vol.36 (5), p.55702
• Main Authors: Zhang, Hui, Tan, Zhi, Xia, Yuwei, Wang, Chao, Pang, Haili, Bai, Xiaoxia, Liu, Hao, Khosla, Ajit
• Format: Article
• Language: English
• Subjects: binder-free anode; density functional theory; homogenous coating; lithium-ion battery; molybdenum dioxide; monoclinic symmetry phase
• ISSN: 0957-4484; 1361-6528; 1361-6528
• DOI: 10.1088/1361-6528/ad8c4c

Molybdenum dioxide (MoO ) is regarded as a potential anode for lithium-ion batteries due to its highly theoretical specific capacity. However, its further application in lithium-ion battery is largely limited by insufficient practical discharge capacity and cyclic performance. Here, MoO nanoparticles are in-situ grown on three-dimensional nitrogen doped carbon nanotubes (NCNTs) on nickel foam substrate homogeneously using a simple electro-deposition method. The unique structural features are favorable for lithium ions insertion and extraction and charge transfer dynamics at electrode/electrolyte interface. As a proof of concept, the as-synthesized nanocomposites have been employed as anode for lithium-ion battery, exhibiting a reversible and significantly improved discharge capacity of ∼517 mA h g at the current density of 150 mA g as well as superior cycle and rate performance. The first-principle calculations based on density functional theory and electrochemical impedance spectroscopy results demonstrate a reduced energy barrier of lithium ions diffusion, improved lithium storage behavior, reduced structure collapse, and significantly enhanced charge transfer kinetics in MoO /NCNTs nanocomposites with respect to MoO powder. The excellent performance makes as-prepared MoO /NCNTs nanocomposites promising binder-free anode for high performance lithium-ion batteries. This work also provides important theoretical insights for other state-of-the-art batteries design.