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2D Nitrogen‐Containing Carbon Material C 5 N as Potential Host Material for Lithium Polysulfides: A First‐Principles Study
Author(s) -
Wang Dandan,
Li Haibo,
Zhang Liangliang,
Sun Zhonghui,
Han DongXue,
Niu Li,
Zhao Jialong
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201800165
Subject(s) - monolayer , lithium (medication) , carbon fibers , materials science , adsorption , metal , chemistry , battery (electricity) , nanotechnology , chemical physics , organic chemistry , thermodynamics , medicine , power (physics) , physics , endocrinology , composite number , composite material
Two‐dimensional (2D) materials are identified to be efficient in many applications. In this work, a novel 2D nitrogen‐containing carbon material, C 5 N, is theoretically designed through structure changes in atomic scale, that is, introducing V C –V N bivacancy defects along lines in perfect C 3 N monolayer. C 5 N monolayer is verified to be chemically, mechanically, dynamically, and thermodynamically stable based on cohesive energy, elastic constants, phonon spectrum, and molecular dynamics calculations. C 5 N is determined to be metallic which is an important property for battery electrode. Moreover, the anchoring performance of S 8 and Li 2 S n ( n = 1, 2, 4, 6, and 8) on C 5 N monolayer and the anchoring mechanisms are explored. The adsorption energies are calculated to be −0.24, −1.20, −1.10, −1.06, −1.63, and −1.59 eV for S 8 , Li 2 S 8 , Li 2 S 6 , Li 2 S 4 , Li 2 S 2 , and Li 2 S, respectively. The anchoring effect of Li 2 S n on C 5 N monolayer originates from the charge transfer between lithium polysulfides and C 5 N surface. These results reveal that C 5 N monolayer is a promising host material for polysulfides in Li–S batteries. Our calculations illustrate the design of nanostructures and facilitate the application of carbon‐based 2D materials in environment and energy.