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Q-Carbon: A New Carbon Allotrope with a Low Degree of s-p Orbital Hybridization and Its Nucleation Lithiation Process in Lithium-Ion Batteries
Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China.
Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Jilin Univ, Coll Phys, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China.
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2020 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 12, no 1, p. 619-626Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2020. Vol. 12, no 1, p. 619-626
Keywords [en]
carbon allotrope, orbital hybridization, lithium-ion batteries, two-phase transition, nucleation transformation
National Category
Materials Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-407194DOI: 10.1021/acsami.9b17010ISI: 000507146100057PubMedID: 31829546OAI: oai:DiVA.org:uu-407194DiVA, id: diva2:1416253
Available from: 2020-03-23 Created: 2020-03-23 Last updated: 2020-03-23Bibliographically approved

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