Abstract

High capacity electrode materials are the key for high energy density Li-ion batteries (LIB) to meet the requirement of the increased driving range of electric vehicles. Here we report the synthesis of a novel anode material, Bi2MoO6/palm-carbon composite, via a simple hydrothermal method. The composite shows higher reversible capacity and better cycling performance, compared to pure Bi2MoO6. In 0–3 V, a potential window of 100 mA/g current density, the LIB cells based on Bi2MoO6/palm-carbon composite show retention reversible capacity of 664 mAh·g−1 after 200 cycles. Electrochemical testing and ab initio density functional theory calculations are used to study the fundamental mechanism of Li ion incorporation into the materials. These studies confirm that Li ions incorporate into Bi2MoO6 via insertion to the interstitial sites in the MoO6-layer, and the presence of palm-carbon improves the electronic conductivity, and thus enhanced the performance of the composite materials.

Highlights

  • Lithium-ion batteries (LIBs) are ubiquitous in electric vehicles, laptops, mobile phones and various electronic products for energy storage, due to their high energy density, good electronic performance, low self-discharge and long cycle life [1,2,3]

  • Negative electrode materials with low operating potentials (close to 0 VLi (Li+ /Li)) and high storage capacity are important for achieving high LIB battery performance, as the overall cell voltage is determined by the difference between the positive electrode and the negative electrode

  • To evaluate energy storage technologies, experimental observations combined with atomistic insights provided by theory (DFT) is an extremely powerful tool

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Summary

Introduction

Lithium-ion batteries (LIBs) are ubiquitous in electric vehicles, laptops, mobile phones and various electronic products for energy storage, due to their high energy density, good electronic performance, low self-discharge and long cycle life [1,2,3]. To increase the electrochemical performance of metal oxides as battery electrodes, various approaches have been investigated, including: (1) minimizing particle size and optimizing particle shape, thickness, and nanostructure self-assembly [8,17], (2) fabricating hierarchically porous structures [25] in order to enhance the buffer space and active sites of electrochemical reaction which improve the rate capability and cycling stability of batteries, (3) combining hybrid metal oxides with large surface area and fast electron transport materials [26], in which case, various carbon materials have been studied for their high surface area, proper morphology and structures, and excellent electron transfer properties [12,27]. The results show that the hybrid Bi2 MoO6 /palm carbon materials give a much improved performance compared to Bi2 MoO6

Materials Synthesis
Materials Characterization
Electrochemical Measurements
Computational Details
ItTable was found that the band gapthe calculated withcalculated
Experimental
Electrochemical
Modelling of Li Insertion in the Bi2MoO6 Lattice
Conclusions
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