Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 12, Issue 1, Pages 619-626Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.9b17010
Keywords
carbon allotrope; orbital hybridization; lithium-ion batteries; two-phase transition; nucleation transformation
Funding
- National Natural Science Foundation of China [21773091]
- Science and Technology Department of Jilin Province [20180414004GH]
- Independent Industrial Innovation Funding of Jilin Province [2018C008]
- Interdisciplinary research fund of Jilin University [10183201813]
- Graduate Innovation Fund ofJilin University [101832018C169]
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A novel metallic carbon allotrope, Q-carbon, was discovered using first-principles calculations. The named Q-carbon possessed a three-dimensional (3D) cage structure formed by carbon atoms with three ligands. The energy distribution of electrons in different orbitals revealed that Q-carbon has a low degree of s-p orbital hybridization. The calculated Li+ binding energies suggested Li+ aggregation inside Q-carbon during lithiation. As a result, a Li8C32 phase was formed and gradually expanded in Q-carbon, implying a typical two-phase transition. This allowed Q-carbon to have a constant theoretical voltage of 0.40 V, which effectively inhibited Li dendrite formation. A stable Li8C32/C-32 two-phase interface was confirmed by stress-strain analysis, and a calculated Li+ diffusion barrier of similar to 0.50 eV ensured effective Li+ diffusion along a 3D pathway. This study was of great significance for the understanding of two-phase transition of Li+ storage materials and provided a new insight into the design of new carbon materials for energy storage applications.
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