Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN

Theoretical studies of phosphorene as a drug delivery nanocarrier for fluorouracil

“…37 M06-2X is a hybrid meta-exchange correlation functional that is capable to calculate the noncovalent and weak interactions. 38,39 Adsorption energy ( E ads ) was obtained via the following equation: 40 E ads = E PNS–FLU − ( E PNS + E FLU ) − E BSSE where E PNS–FLU , E PNS , and E FLU are the total energy of the complex, nanosheet, and drug molecule, respectively. Vibrational frequency calculations were performed to ensure that the optimized geometries are true local minima on the potential energy surface.…”

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

“…[34] This three-dimensional BP is an appropriate electrode material for sodium storage with a high capacity of 956 mAh g −1 , suitable average potential, insignificant volume expansion, and low diffusion energy barrier. Hydrogen storage, [35,36] gas sensors, [30,37,38] catalysts for electrochemical oxygen reduction reaction (ORR), [39] and hydrogen evolution reaction (HER) [40] are other attractive applications of BP. The electronic and optical properties of BP and modified BP were also studied by many scientists [31,41,42] which shows the importance of this structure in different scientific fields.…”

“…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.…”

“…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.…”

On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study

“…Due to BPN promising features, there are several theoretical works investigating their structural and electronic properties, most of them carried out before their experimental realization. [26][27][28][29] These works have addressed different BPN features, such as their electronic structure 30,31 and potential use as a material source for Lithium-ion batteries. 32 Nevertheless, detailed studies of their mechanical properties, and fracture patterns, have not been yet investigated.…”