Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Abstract

First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC 3 ) monolayer with point and topological defects as an anode material in alkali metal-based lithium (Li) ion rechargeable batteries. Results show that point defects (mono and bi vacancies) induce a large structural deformation upon Li intercalation which restricts their use for anode application. However, the Stone−Wales defect filled BC 3 monolayer shows high structural stability with a negative Li binding energy of −1.961 eV in comparison with −0.930 eV of its pristine form. It is also noticed that after adsorbing the Li atom, the semiconducting characteristics of both the pristine and Stone−Wales defect filled BC 3 monolayers are transformed into metallic, electrically conductive states. More importantly, the Li alkali metal atom shows fast diffusion on the surfaces of both the pristine and the Stone−Wales defect filled BC 3 monolayers with low energy barriers of 0.34 and 0.33 eV, respectively. Besides, both the pristine and Stone−Wales defect filled BC 3 monolayers exhibit high theoretical specific capacities of 1144 and 1287 mAhg −1 , which are much higher than that of a traditional graphite anode and stand among the highest values of anode materials detailed in literature. The Li alkali metal intercalated monolayers BC 3 show small average open-circuit voltages of 0.485 and 0.465 V for pristine and Stone−Wales defect cases, respectively. On the basis of the aforementioned details, the present study suggests that the Stone−Wales type topological defect incorporated BC 3 monolayer is a promising anode material for Li-ion based rechargeable batteries with high storage capacity, low Li diffusion energy barrier, and low average open-circuit voltage.

Phosgene Gas Sensing of Ti2CT2 (T = F−, O−, OH−) MXenes

“…[ 10 ] The transition metal‐based Titanium Carbide (Ti 2 C) and its F, O, and OH surface terminated Ti 2 CT 2 (T = F − , O − , OH − ) MXenes have been experimentally synthesized and suitable for many potential applications. [ 3,11,12 ] Similar to other 2D materials and heterostructures, [ 13,14 ] defect formation is inevitable in synthesizing of MXenes, [ 15 ] and defects can rigorously alter their electronic, mechanical, and magnetic properties. [ 16–19 ] The presence of defects can be beneficial [ 13,14,16 ] or unfavorable [ 18 ] for different properties and/or applications.…”

“…[ 3,11,12 ] Similar to other 2D materials and heterostructures, [ 13,14 ] defect formation is inevitable in synthesizing of MXenes, [ 15 ] and defects can rigorously alter their electronic, mechanical, and magnetic properties. [ 16–19 ] The presence of defects can be beneficial [ 13,14,16 ] or unfavorable [ 18 ] for different properties and/or applications. Although there are some reports on the defect analysis in different types of MXenes by theoretical and experimental methods, [ 20–22 ] a detailed analysis is still lacking.…”

Recent progress of defect chemistry on 2D materials for advanced battery anodes

“…From the theoretical investigations, it was seen that the SW defects in 2D materials significantly alter the electronic properties such as fast charge transfer and display most active sites for metal-ions adsorptions. [136,[142][143][144][145] Recently it was reported that the SW defect significantly enhanced the electrochemical performance of Li-ion battery. [136] Figure 3 a (I-IV) shows the BC 3 monolayer with pristine and SW defected sheet.…”

“…[136,[142][143][144][145] Recently it was reported that the SW defect significantly enhanced the electrochemical performance of Li-ion battery. [136] Figure 3 a (I-IV) shows the BC 3 monolayer with pristine and SW defected sheet. When the Li-atom located at the top of the pristine BC 3 surface then the adsorption energy are varies from � À 0.3 eV to À 0.90 eV.…”

“…(I) Pristine BC 3 with a 2 × 2 supercell, (II) green circle represents the Li adsorption sites on the BC 3 monolayer sheet, (III) SW defect in BC 3 monolayer, (IV) representation of adsorption sites with red circle, (V) adsorption energy at various adsorption sites of pristine BC 3 monolayer sheet and (VI) adsorption energy of SW defected BC 3 monolayer. (b) (I) Adsorption energy as a function of Li concentration in a BC 3 monolayer with a SW defect, (II) variation of voltage profile at maximum intercalation capacity of Li ions on the BC 3 monolayer with a SW defect, (III) top and (IV) side view of the fully lithiated BC 3 monolayer with a SW defect from AIMD simulations at 300 K. Reprinted with permission from Ref [136]…”