Rational Design of Two-Dimensional Porous Boron Phosphide as Efficient Cathode Material for Li and Na Ion Batteries: A First-Principles Study

Abstract

The search for an efficient electrode material based on 2D materials for Li/Na-ion rechargable batteries is an emerging field of research in the recent times. By employing density functional theory (DFT) based calculations, we herein proposed a porous boron phosphide (p-BP) monolayer having superior electronic conductivity and enough thermodynamic stability as an excellent cathode material for Li/Na-ion batteries. We have analyzed the structure, stability, electronic structure of p-BP monolayer and addressed the adsorption of Li/Na atoms over the monolayer followed by the charge transfer and the chemical interaction between the alkali metal atom and the p-BP monolayer. The calculated diffusion energy barriers, are within the range of 0.031 to 0.495 eV. We have also measured the open circuit voltages of the studied systems that vary from 1.92 to 5.48 V, which supports the plausibility of an efficient cathode material. Finally, the Li storage capacity is found to be in between 689.4 and 931.96 mAh/g, while that of Na is in between 1378.8 to 1659.66 mAh/g. All these calculated results ensure that the p-BP monolayer is a promising new age cathode material for Li/Na-ion batteries.

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

“…[6][7][8][9][10][11][12][13][14][15][16] However it is worth to mention that, introducing porous nature in monolayers abnormally enriches the specific storage capacity. [8,17,18] Graphene, carbon nitride systems (from C 3 N to g-C 3 N 4 ) had encountered similar effects. [6,[19][20][21] By virtue of the defects or vacancies, the researchers have spotted the rapid increment the electrochemical performance of 2D anode material.…”

“…Graphene and graphene like systems, BN and its derivatives, transition metal di‐chacogenides, transition metal nitrides, M–Xenes, phosphorenes and its analogues, carbon nitride systems (g‐CN, g‐C 3 N 4 , C 2 N, C 3 N) have already been reported to have excellence in this field [6–16] . However it is worth to mention that, introducing porous nature in monolayers abnormally enriches the specific storage capacity [8,17,18] . Graphene, carbon nitride systems (from C 3 N to g‐C 3 N 4 ) had encountered similar effects [6,19–21] .…”

Exploring the Ti2CO2–WSe2 Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting: A Non-Adiabatic Study

“…Among the cleaner alternative energy sources, photocatalytic water splitting to produce hydrogen and oxygen has considerably emerged as a potential solution to this global problem. , The selection of appropriate materials stands at the baseline of this long road to finally arrive at a promising candidate. Ultrathin two-dimensional (2D) materials have been considered a good fit for the solar to electrical energy conversion and efficient energy storage, as well as efficient photocatalysts for hydrogen and oxygen production using total water splitting owing to their larger surface area (compared to bulk materials) and exceptional optical, electronic, and mechanical properties. − Transition metal dichalcogenides (TMDs) have been extensively studied due to their easily tunable band gaps and ability to form stable heterostructures . They also exhibit excellent electrochemical catalytic properties, which can be attributed to their exposed edges that activate hydrogen evolution (HER) or oxygen evolution (OER) reactions.…”

Theoretical investigation of a tetrazine based covalent organic framework as a promising anode material for sodium/calcium ion batteries

“…13,22 In this context, covalent organic frameworks (COFs), [23][24][25] a class of crystalline, porous, organic polymeric materials, have become a suitable platform to construct organic electrodes due to their high surface area, p-conjugated structure, high chemical stability, and tunable pore sizes. These characteristics make COFs beneficial for various applications such as catalysis, 26,27 gas storage/separation, 28,29 chemical sensing, 30,31 semiconductors, 32 batteries, 33 proton conduction, 34 supercapacitors 35,36 and optoelectronic devices. 37,38 As an electrode material for LIBs, several COF-based systems exhibited outstanding performance due to their p-conjugated structure 39,40 and tunable molecular structures.…”