期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 44, 页码 24418-24424出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b07583
关键词
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资金
- National Key Research and Development Program of China [2016YFE0127300, 2017YFA0205003]
- National Natural Science Foundation of China [NSFC-51471004]
- National Training Program of Innovation for Undergraduates of China [201611001008]
Potassium-ion batteries (KIBs), as alternatives to lithium-ion batteries (LIBs), have attracted increasing attention due to the abundance of K in the Earth's crust. Here, using first-principles calculations, we have found that boron (B)-doped graphene is a promising anode material for KIBs. The studied B4C28 structure has a large specific capacity of 546 mAh/g, a small migration barrier of 0.07 eV, and a moderate potassiation voltage of 0.82 V to suppress the formation of a SEI layer. Moreover, B-doped graphene with a doping concentration of 12.5 at. % is metallic with good electron conductivity that can improve rate performance. Also, B doping makes the substrate electron deficient and results in significant charge transfer from K to the substrate, thus preventing K atoms from clustering, inhibiting dendrite growth, and leading to a good cycling stability.
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