N-functionalized Ti2B MBene as high-performance anode materials for sodium-ion batteries: A DFT study

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

“…As reported by Ma et al , V 2 B has a lattice constant of 2.958 Å, which shows a similar lattice constant to layered Li (2.95 Å), 17 while a low theoretical capacity of 476 mA h g −1 for V 2 B as anode for LIBs. 16 Motivated by the importance of surface functional groups and lattice mismatch, we systematically investigated the suitability of S-functionalized V 2 B as a potential anode material for LIBs/SIBs/KIBs, especially for LIBs, using density functional theory.…”

“…16 Recently, N functionalized Ti 2 B was found to exhibit promising application for SIBs, with a storage capacity of 797 mA h g −1 . 17 In short, MBenes are promising candidates for battery materials and are worthy of further study. Limited by the short discovery time, the understanding of V 2 B-based MBenes is still in its infancy.…”

First principles study of B7N5 as a high capacity electrode material for K-ion batteries

“…5 Until now, only a few electrode compounds have been reported for K storage, including organic materials, transition metal oxides and carbides, and two-dimensional (2D) transition metal nitride materials. [6][7][8][9] Chong et al synthesized Ni-substituted Prussian blue analogues as cathode materials for KIBs, which achieved a high energy density 306.0 W h kg À1 with a satisfactory retention rate of 96.3% after 200 cycles at 10 mA g À1 . 10 Ge et al based on first principles calculations found that ternary transition metal chalcogenides Ti 2 PX 2 (X = S, Se, Te) exhibited potential performance for KIBs, whose storage capacity is 281 mA h g À1 and diffusion barrier energy is 0.07 Ev.…”

B5N3as a potential high-capacity electrode material for calcium ion batteries

“…The equilibrium distances for different metals were calculated in the previous work of our group. 15 For the initial structure of B 5 N 3 Ca 2 , the closest distance between two Ca atoms is 5.06 Å, which is much larger than the equilibrium distance of Ca (3.85 Å), thus the adsorption energy is more negative (contributed by both ion–ion attractive interaction and ion–substrate attractive interaction). For the B 5 N 3 Ca 4 structure, most of the initial distances are much smaller than the equilibrium distance.…”

“…For example, based on density functional theory (DFT), Liang et al demonstrated that Ti 2 BN 2 was a potential anode material for MIBs, and the theoretical capacity and open circuit voltage (OCV) of the CIBs were 797 mA h g À1 and 0.89 V, respectively. 15 M. Kadhim et al explored the application of AlN graphyne in CIBs, which exhibited a maximum theoretical capacity of 869.23 mA h g À1 . 16 Cao et al investigated the storage capacity (783 mA h g À1 ) and OCV (0.027 V) of BC 3 as an anode material in CIBs.…”