2D Nitrogen-Containing Carbon Material C5N as Potential Host Material for Lithium Polysulfides: A First-Principles Study

doi:10.1002/adts.201800165

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	2D Nitrogen-Containing Carbon Material C5N as Potential Host Material for Lithium Polysulfides: A First-Principles Study
	D.D.Wang; H.B.Li; L.L.Zhang; Z.H.Sun; D.X.Han; L.Niu
	2019
发表期刊	Advanced Theory and Simulations
卷号	2 期号:2 页码:7
摘要	Two-dimensional (2D) materials are identified to be efficient in many applications. In this work, a novel 2D nitrogen-containing carbon material, C5N, is theoretically designed through structure changes in atomic scale, that is, introducing V-C-V-N bivacancy defects along lines in perfect C3N monolayer. C5N monolayer is verified to be chemically, mechanically, dynamically, and thermodynamically stable based on cohesive energy, elastic constants, phonon spectrum, and molecular dynamics calculations. C5N is determined to be metallic which is an important property for battery electrode. Moreover, the anchoring performance of S-8 and Li2Sn (n = 1, 2, 4, 6, and 8) on C5N 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, Li2S8, Li2S6, Li2S4, Li2S2, and Li2S, respectively. The anchoring effect of Li2Sn on C5N monolayer originates from the charge transfer between lithium polysulfides and C5N surface. These results reveal that C5N 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.
关键词	2D nitrogen-containing carbon material,density functional theory,calculations,lithium polysulfides adsorption,graphene,nitride,li,cathode,monolayer,batteries,storage,design,anode,Science & Technology - Other Topics
DOI	10.1002/adts.201800165
收录类别	SCI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/63022
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	D.D.Wang,H.B.Li,L.L.Zhang,et al. 2D Nitrogen-Containing Carbon Material C5N as Potential Host Material for Lithium Polysulfides: A First-Principles Study[J]. Advanced Theory and Simulations,2019,2(2):7.
APA	D.D.Wang,H.B.Li,L.L.Zhang,Z.H.Sun,D.X.Han,&L.Niu.(2019).2D Nitrogen-Containing Carbon Material C5N as Potential Host Material for Lithium Polysulfides: A First-Principles Study.Advanced Theory and Simulations,2(2),7.
MLA	D.D.Wang,et al."2D Nitrogen-Containing Carbon Material C5N as Potential Host Material for Lithium Polysulfides: A First-Principles Study".Advanced Theory and Simulations 2.2(2019):7.

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