Biphenylene Nanotube: A Promising Anode Material for Sodium‐Ion Batteries

Abstract

But still, there are many challenging questions about limited sources of lithium in the world, the high cost of lithium, lifetime, safety, and performance in lowtemperature. [9][10][11][12][13] Because of the extent of sodium resources in the world and the low price of this element compared with lithium, SIBs have attracted plenty of attention in EESs. [10,[14][15][16] So, trying to find, synthesize, or computational design suitable anode materials to improve SIBs is indispensable.The large radius of sodium ion (1.07 Å) compared with lithium ion (0.76 Å) can have a devastating effect on sodium storage and reaction kinetic. So, some materials, such as graphite, cannot be able to store sodium. [17,18] Like 2D materials, carbon nanotubes (1D materials) have a high surface/volume ratio and sodium storage capacity. Many researchers have considered nanotube-based anode materials because of their high energy density, proper cyclability, and high capacity. [18] Such as MXene/Carbon Nanotube Composite (421 mAh g −1 ), [19] pine-needle-like CuS (522 mAh g −1 ), [20] coreshell heterostructure of MWCNT@GONR (317.93 mAh g −1 ), [13] sodium titanate nanotubes (93 mAh g −1 ), [21] Sb@C coaxial nanotubes (407 mAh g −1 ), [22] N, P dual-doped carbon nanotube (180.3 mAh g −1 ), [23] MoS 2 @C Nanotubes (480 mAh g −1 ), [24] ZnSe/MWCNT composites (382 mAh g −1 ), [25] bismuth nanorods encapsulated in N-doped carbon nanotubes, [26] and nitrogendoped bamboo-like carbon nanotubes (270 mAh g −1 ), [27] etc.Biphenylene (BP) nanosheet, a nonbenzenoid carbon allotrope with an sp 2 framework, was synthesized in 2021 by Fan et al. [28] It has an orthorhombic lattice [29,30] that is composed of four, six, and eight atomic rings with metallic characters. [28,31] This structure and its derivatives were investigated by many researchers in different fields. Al-Jayyousi et al. [32] investigated BP and its defective structure as anchoring materials for lithium-sulfur batteries by density functional theory (DFT) calculations. They have indicated that with defect creation, the adsorption and migration of lithium polysulfide (LiPSs) are improved. Ferguson et al. [29] studied the lithium storage on BP nanosheets. They found that this structure shows acceptable volume changes and has high capacity as electrode material for LIBs. The dynamical, mechanical and thermal stability of BP was confirmed by Han et al. [33] They illustrated that the metallic feature, low diffusion energy barrier, and capacity of The properties of pristine and boron-doped biphenylene nanotubes (BPNT and BBPNT, respectively) as anode materials for sodium storage are studied using density functional theory (DFT). To this end, the electronic properties, adsorption energy, diffusion energy barrier, open-circuit voltage (OCV), and theoretical capacity are evaluated. The density of states calculations indicate that BPNT and BBPNT with zero band gap have a metallic character, which is critical for electron transferring in electrode materials. The calculation of adsorption energies sugges...

Advances in data‐assisted high‐throughput computations for material design

“…Batteries utilize different kinds of materials to achieve specific electrochemical reactions and energy storage. Many researchers were dedicated to developing new materials to improve properties of batteries such as energy density, cycle life, charge–discharge rate, and safety [280–282] . While these descriptors can be obtained via usual DFT calculations, the HTC strategy may significantly improve the efficiency in computational design and screening for battery materials.…”

A metallic two-dimensional b-BS2 monolayer as a superior Na/K-ion battery anode

“…19–23 Therefore, the development of cost-effective, long-life, especially anode electrode materials of large-capacity energy storage systems is still highly desired. 24–26…”

Excellent Anode Performance of N-, P-, and As-Doped Graphdiynes for Lithium-Ion Batteries

“…First-principles density functional theory (DFT) is a powerful method to explore the low-dimensional materials for the applications of electrode − and catalysis . The present study explores the anode performances of N-, P-, and As-doped GDYs by using first-principles calculations.…”