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

Abstract

In present day Li‐ion batteries (LIBs) is the most successful and widely used rechargeable batteries. The continuous effort is going on in finding suitable electrode material for LIBs for improved performance in terms of life‐time, storage capacity etc. Computational chemistry plays an important role in identifying suitable electrode materials through electronic structure calculation. By employing state of the art density functional theory we herein explored the electronic structure of homogeneous holey carbon nitride monolayers (CxN3, x=10,19) to understand its suitability as electrode material for rechargeable LIB. The monolayers have shown high negative adsorption energy for Li adsorption and more interestingly the band structure of monolayers reveal Dirac semimetallic character thus would exhibit high electronic conductivity. Meanwhile, monolithiation introduces metallicity in these monolayers. The calculated average open circuit voltages of the monolayers lie in the range of 0.45 to 0.09 V, which are typically observed in high performance anode materials. Moreover, these monolayers achieve ultrahigh theoretical specific capacity upto 2092.01 mAh/g and low diffusion barrier from 0.004 to 0.44 eV. Based on our computational study we suggest that, the CxN3 monolayers could be a promising anode material in search of low‐cost and high performance LIBs.

S-functionalized 2D V2B as a promising anode material for rechargeable lithium ion batteries

“…66 The calculation result shows that the OCV value for Li adsorption on V 2 BS 2 is 0.37 V. Generally, lower OCV (<1 V) will ensure the safety of battery operation via reducing the probability of dendrite formation. 67 From a holistic perspective, V 2 BS 2 with an intrinsic high density of charge carriers, low diffusion barriers, outstanding specific capacity, and moderate OCV makes it a competitive candidate for LIBs among others high performance electrode materials, such as 2D holey carbon nitride 68 and bilayer covalent triazine framework. 69 In this regard, V 2 BS 2 exhibits excellent electrochemical properties as an anode material for LIBs, and is awaiting experimental confirmation.…”

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.…”

Physical insights into the ultralow lattice thermal conductivity and high thermoelectric performance of bulk LiMTe2 (M = Al, Ga)

“…122) and both the chalcogenides have been previously synthesized. [17][18][19] They are stable at high temperatures, having melting points above 800 K. 17,19,45 We have computationally ensured the thermal stability of both chalcogenides by performing the ab initio molecular dynamics simulation at 800 K for 30 ps with a 1 fs time interval in the NVT ensemble, and the temperature was controlled by using the Nose-Hoover thermostat, [46][47][48][49][50] as shown in Fig. S3 (ESI †).…”