Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery

نویسندگان

چکیده

Abstract Development of high-energy-density anode is crucial for practical application Na-ion battery as a post Li-ion battery. Hard carbon (HC), though promising candidate, still has bottlenecks insufficient capacity and unclear microscopic picture. Usage the micropore been recently discussed, however, underlying sodiation mechanism controversial. Herein we examined origin high-capacity HC, based on density functional theory calculations. We demonstrated that nanometer-size Na cluster with 3–6 layers energetically stable between two sheets graphene, model micropore, in addition to adsorption intercalation mechanisms. The finding well explains extended over typical 300 mAhg ?1 , up 478 found MgO-templated HC. also clarified MgO-template can produce suitable micropores slightly defective graphitic domains present study considerably promotes atomistic complicated HC science.

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ژورنال

عنوان ژورنال: npj computational materials

سال: 2021

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-021-00515-7