First-principles approaches to simulate lithiation in silicon electrodes
- Zhang, Qianfan
- Cui, Yi
- Wang, Enge
DOIAbstract
Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nanostructures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting opportunities for the use of Si in energy storage devices. The mechanism of lithium insertion and the interaction between Li and the Si electrode must be understood at the atomic level; this understanding can be achieved by first-principles simulation. Here, first-principles computations of lithiation in silicon electrodes are reviewed. The review focuses on three aspects: the various properties of bulk Li-Si compounds with different Li concentrations, the electronic structure of Si nanowires and Li inser...
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