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Author:

Sun, Jing (Sun, Jing.) | Xue, Jilai (Xue, Jilai.) | Liu, Xuan (Liu, Xuan.) | Wang, Zengjie (Wang, Zengjie.) | Li, Lu (Li, Lu.)

Indexed by:

CPCI-S EI Scopus

Abstract:

Na-C intercalation is one of the major causes for cathode deterioration in reduction cells, in which the initial stage is important for understanding the microstructure evolution and developing strategy for cathode improvement. In this paper, a single sodium atom adsorbed on a single carbon layer for assembling one of multiple layers of graphite, has been investigated using first principles density functional theory (DFT). Results show that the center of a carbon ring is the preferred site for sodium adsorption at the initial stage of Na-C contact. When the single layer structure vary from (root 7 x root 7) to (5 x 5) in pattern, adsorption energy of sodium-carbon system has a parabolic trend and the supercell of Na/ C = 1/14 has the lowest absolute value of adsorption energy in this paper due to the influences of both charge transfer and Coulomb interaction, while other geometry properties change monotonically as sodium coverage increasing. Carbon p and sodium s and p states can all contribute to the density of states at Fermi level. The Fermi energy of graphene increases due to charge transfer form sodium to graphene.

Keyword:

Graphite cathode First-principles calculation Aluminum electrolysis Sodium adsorption

Author Community:

  • [ 1 ] [Sun, Jing]Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Xueyuan Rd 30, Beijing 100083, Peoples R China
  • [ 2 ] [Xue, Jilai]Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Xueyuan Rd 30, Beijing 100083, Peoples R China
  • [ 3 ] [Liu, Xuan]Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Xueyuan Rd 30, Beijing 100083, Peoples R China
  • [ 4 ] [Li, Lu]Univ Sci & Technol Beijing, Dept Phys, Xueyuan Rd 30, Beijing 100083, Peoples R China
  • [ 5 ] [Wang, Zengjie]Beijing Univ Technol, Coll Mat Sci & Engn, Pingleyuan 100, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Xue, Jilai]Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Xueyuan Rd 30, Beijing 100083, Peoples R China

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Source :

LIGHT METALS 2018

ISSN: 2367-1181

Year: 2018

Page: 1337-1343

Language: English

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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