期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 253, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2020.123243
关键词
Lithium ion battery; Sodium ion battery; Silicon nanowire; Adsorption; Diffusion
资金
- National Natural Science Foundation of China of China [61904073]
- Science Foundation of Yunnan Provincial Education Department [2018JS392]
- projects of science and technology plans of Kunming [2019-1-C-25318000002189]
- Spring City Plan - Special Program for Young Talents
- Science Foundation of National Laboratory of Solid State Microstructures [M31036]
- Talents Introduction Project of Kunming University [YJL18008, YJL16003]
- Open Project Program of the Fujian Province Key Laboratory of Semiconductor Materials and Application
- Applied Basic Research Programs of Yunnan Science and Technology Department [2017FD085]
The adsorption and diffusion properties of Li/Na on the Si nanowire (NW) with substrate are analyzed by the density functional theory (DFT) calculations. The Li/Na prefers to adsorb on the corner of the Si NW with substrate and the adsorption energies on different sites vary from -1.32 eV to -0.74 eV. The diffusion pathways and corresponding energy barriers of lithium/sodium on the Si substrate and sidewall of the Si NW are calculated by the nudged elastic band (NEB) method. Moreover, when Li/Na moves around the Si NW, the Si NW would bend with the maximum displacement of similar to 0.76 angstrom. Finally, the energy barriers are 0.61-0.81 eV when Li/Na diffuses across the Si NW, indicating the Si NW may be applied as anodes in both lithium and sodium ion batteries. This work would help to investigate the Li/Na adsorption and diffusion properties on various nanowires with substrates and provide guidelines for the design of Si anodes in sodium ion batteries.
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