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Q-Carbon :
Q-Carbon : A New Carbon Allotrope with a Low Degree of s-p Orbital Hybridization and Its Nucleation Lithiation Process in Lithium-Ion Batteries
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- Lian, Ruqian (författare)
- Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China
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- Feng, Jianrui (författare)
- Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
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- Chen, Xin (författare)
- Uppsala universitet,Materialteori
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- Wang, Dashuai (författare)
- Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China
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- Kan, Dongxiao (författare)
- Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China
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- Chen, Gang (författare)
- Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China
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- Wei, Yingjin (författare)
- Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China
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(creator_code:org_t)
- 2019-12-12
- 2020
- Engelska.
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Ingår i: ACS Applied Materials and Interfaces. - : AMER CHEMICAL SOC. - 1944-8244 .- 1944-8252. ; 12:1, s. 619-626
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- carbon allotrope
- orbital hybridization
- lithium-ion batteries
- two-phase transition
- nucleation transformation
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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