纳米笼（Si72、Cl-Si72、Br-Si72、C72、Cl-C72、Br-C72、B36P36、Cl-B36P36、Br-B36P36）作为镁离子电池和钠离子电池阳极

IF 2.8 3区材料科学 Q3 CHEMISTRY, PHYSICAL

Silicon Pub Date : 2024-11-05 DOI:10.1007/s12633-024-03188-1

Jing Ni, Jianfeng Xu, Zhenwei Wang, Donghui Wei

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引用次数: 0

摘要

本文通过理论模型研究了Si72、C72和B36P36纳米笼作为不同类型电池电极的容量。考察了水和卤素用量对Si72、C72和B36P36纳米笼作为不同类型电池电极容量的影响。结果表明，镁离子电池中Si72、Cl-Si72、Br-Si72、C72、Cl-C72、Br-C72、B36P36、Cl-B36P36、Br-B36P36纳米笼的Vcell值分别为3.58、3.65、3.68、3.81、3.88、3.91、4.05、4.12和4.16 V。Si72、Cl-Si72、Br-Si72、C72、Cl-C72、Br-C72、B36P36、Cl-B36P36、Br-B36P36纳米笼作为镁离子电池阳极的Ctheory值分别为896、910、919、953,969、978、1013、1031和1040 mAhg−1。BP纳米笼及其卤素掺杂衍生物比其他研究的纳米笼具有更高的Vcell和c理论。最后，提出了Cl-B36P36和Br-B36P36纳米笼作为电池阳极的新材料，性能可接受。

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Nanocages (Si72, Cl-Si72, Br-Si72, C72, Cl-C72, Br-C72, B36P36, Cl-B36P36, Br-B36P36) as Anodes in Mg-ion Battery and Na-ion Battery

Here, the capacities of Si₇₂, C₇₂ and B₃₆P₃₆ nanocages as electrodes various types of batteries are investigated by theoretical models. The effects of water and halogen adoption on capacities of Si₇₂, C₇₂ and B₃₆P₃₆ nanocages as electrodes various types of batteries are examined. Results have shown that the V_cell values of Si₇₂, Cl-Si₇₂, Br-Si₇₂, C₇₂, Cl-C₇₂, Br-C₇₂, B₃₆P₃₆, Cl-B₃₆P₃₆, Br-B₃₆P₃₆ nanocages in Mg-ion batteries are 3.58, 3.65, 3.68, 3.81, 3.88, 3.91, 4.05, 4.12 and 4.16 V, respectively. The C_theory values of Si₇₂, Cl-Si₇₂, Br-Si₇₂, C₇₂, Cl-C₇₂, Br-C₇₂, B₃₆P₃₆, Cl-B₃₆P₃₆, Br-B₃₆P₃₆ nanocages as anodes in Mg-ion batteries are 896, 910, 919, 953, 969, 978, 1013, 1031 and 1040 mAhg⁻¹, respectively. The BP nanocages and their halogen doped derivatives have higher V_cell and C_theory than corresponding other studied nanocages. Finally, the Cl-B₃₆P₃₆ and Br-B₃₆P₃₆ nanocages are suggested as new materials as anodes in batteries with acceptable performances.

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来源期刊

Silicon CHEMISTRY, PHYSICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

5.90

自引率

20.60%

发文量

685

审稿时长

>12 weeks

期刊介绍： The journal Silicon is intended to serve all those involved in studying the role of silicon as an enabling element in materials science. There are no restrictions on disciplinary boundaries provided the focus is on silicon-based materials or adds significantly to the understanding of such materials. Accordingly, such contributions are welcome in the areas of inorganic and organic chemistry, physics, biology, engineering, nanoscience, environmental science, electronics and optoelectronics, and modeling and theory. Relevant silicon-based materials include, but are not limited to, semiconductors, polymers, composites, ceramics, glasses, coatings, resins, composites, small molecules, and thin films.