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

Abstract

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.

DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review

“…Reproduced with permission from Ref. [ 27 ]. Copyright permissions from Elsevier, Royal Society of Chemistry and Wiley–VCH.…”

“…Also, analysis of the band structure shows that the Fermi level is located below the valence-band maximum, which suggests it will be metallic and display superior conductivity than other carbon nitrides (Fig. 4 m, n) [ 27 ].…”

“…6 Electrochemical properties of carbon nitrides can be predicted from DFT calculations. Reproduced with permission from [ 27 , 37 – 40 ]. Copyright permissions from Elsevier, American Chemical Society, Wiley–VCH, and IOP Publishing.…”

“…The isosurfaces of charge density difference presented in Fig. 7 g showed that it exhibits an effective physical/chemical adsorption property, which enables LIPSs anchoring and charge transfer to its surface [ 27 ]. Carbon nitrides have also been explored for metal-air batteries because of their unique properties.…”

Graphdiyne‐Based Monolayers as Promising Anchoring Materials for Lithium–Sulfur Batteries: A Theoretical Study

“…[27] Moreover, theoretical studies suggested that carbon-based materials (such as C 3 B, C 2 N, C 3 N 4 , and C 5 N) exhibit outstanding anchoring performance for lithium polysulfides with strong adsorption energies that can suppress the shuttling effect. [18,28,29] And a porous carbon host materials are favorable for maintaining good electrochemical performance and high sulfur loading. [30] In this regard, a porous 2D graphdiyne (GDY) [31,32] has attracted tremendous interest because of its unique structural, physical, and chemical properties, and they have been predicted to have promising applications in various fields such as catalysis, energy storage, and nanoelectronics.…”