Two-dimensional biphenylene: a promising anchoring material for lithium-sulfur batteries

Abstract

Trapping lithium polysulfides (LiPSs) on a material effectively suppresses the shuttle effect and enhances the cycling stability of Li–S batteries. For the first time, we advocate a recently synthesized two-dimensional material, biphenylene, as an anchoring material for the lithium-sulfur battery. The density functional theory calculations show that LiPSs bind with pristine biphenylene insubstantially with binding energy ranging from −0.21 eV to −1.22 eV. However, defect engineering through a single C atom vacancy significantly improves the binding strength (binding energy in the range −1.07 to −4.11 eV). The Bader analysis reveals that LiPSs and S8 clusters donate the charge (ranging from −0.05 e to −1.12 e) to the biphenylene sheet. The binding energy of LiPSs with electrolytes is smaller than those with the defective biphenylene sheet, which provides its potential as an anchoring material. Compared with other reported two-dimensional materials such as graphene, MXenes, and phosphorene, the biphenylene sheet exhibits higher binding energies with the polysulfides. Our study deepens the fundamental understanding and shows that the biphenylene sheet is an excellent anchoring material for lithium-sulfur batteries for suppressing the shuttle effect because of its superior conductivity, porosity, and strong anchoring ability.

Locally spontaneous dynamic oxygen migration on biphenylene: a DFT study

“…Beyond graphene dominated by the periodic hexagonal rings, several carbon allotropes composed of hybrid carbon rings have been recently predicted by first-principles calculations or synthesized experimentally. [22][23][24][25][26][27][28] Biphenylene, as a novel 2D carbon material consisting of four-(C 4 ), six-(C 6 ) and eight-membered (C 8 ) carbon rings, shows great potential in applications such as catalysis, 29,30 batteries, 31 sensors, [32][33][34] etc. The hybrid carbon rings at the biphenylene monolayer surface introduce non-equivalent carbon sites and improve the interfacial activity, such that the biphenylene monolayer can be easily oxidized and shows more active carbon sites for chemical reactions.…”

Insight into the Anchoring Effect of Two‐Dimensional TiX2 (X = S, Se) Materials for Sodium–Sulfur Batteries: A First‐Principles Study

“…[30] Such as porous organic compounds, [31] transition metal sulfide (VS 2 , WS 2 , etc. ), [32][33][34] transition metal oxides, [35] metalorganic framework, [36] two-dimensional nanosheets (B 2 C 4 P 2 , B 3 C 2 P 3 ), [37] two-dimensional biphenylene, [38] etc. Studies have shown that these can inhibit the dissolution of polysulfide.…”

Localized vibrational characteristics of biphenylene strips resulting in length-dependent Raman spectra

“…Recently, the synthesis of biphenylene (BP) has inspired researchers to pay substantial attention to two-dimensional allotropes of carbon for their tunable electronic, magnetic and catalytic behaviors, as well as their promising application as anchoring materials for batteries. [17][18][19] It has been shown that the BP strips exhibit better thermoelectric properties than graphene and Raman spectroscopy can be used to identify the lattice strain and temperature of BP. 20,21 In this work, we explore the Raman spectra of hydrogen-terminated BP strips of different lengths by using first-principles calculations.…”