A BC₂N/blue phosphorene heterostructure as an anode material for high-performance sodium-ion batteries: first principles insights

Abstract

The electronic and electrochemical investigations of a Na-adsorbed BC2N/Blue phosphorene van der Waals heterostructure show that it may operate as a promising anode material for sodium-ion batteries.

Ab Initio Prediction of Two-Dimensional GeSiBi2 Monolayer as Potential Anode Materials for Sodium-Ion Batteries

“…BN/Pn (445 mA h/g), Janus WSSe (371.5 mAh/g), Ti­(V)­SSe (337/331 mAh/g), SiS (187 mAh/g), and the theoretical specific capacities of monolayer GeSiBi 2 are compared with other 2D advanced anode materials in Figure b. In summary, GeSiBi 2 accompanied by high theoretical specific capacity and appropriate OCV is suggestive of being a possible host material for fascinating SIBs.…”

“…In accordance with the above-mentioned equations, the maximum theoretical storage capacity of Na storage in the GeSiBi 2 monolayer is discussed to be 361.7 mAh/g, as shown in Figure 3a, which is primarily derived from the larger molar mass of the Bi element. This capacity is also considerable with a number of other representative 2D anode materials, e.g., completely sodiated Blue P/G provides 430.653 mAh/g, h-BN/Pn (445 mA h/g), 47 Janus WSSe (371.5 mAh/g), 48 Ti(V)SSe (337/331 mAh/g), SiS (187 mAh/g), 49 and the theoretical specific capacities of monolayer GeSiBi 2 are compared with other 2D advanced anode materials in Figure 3b. In summary, GeSiBi 2 accompanied by high theoretical specific capacity and appropriate OCV is suggestive of being a possible host material for fascinating SIBs.…”

C-57 nanotube: electronic, optical, and mechanical properties by DFT calculations

“…Where n indicates the number of adsorbed Li or Na atoms on C-57 nanotubes, F is Faraday constant (26801 mAh g −1 ), and M represents the molar mass of C-57 nanotubes. The suitable theoretical Li or Na storage capacity of 278.92 mAh g −1 has been obtained, which is more than compared to the pseudo hexagonal Nb 2 O 5 -decorated carbon nanotubes (203 mAh g −1 ) [34], the nanocarbon spheres (230 mAh g −1 ) [35], and less than the straight carbon nanotubes (370 mAh g −1 ) [36,37] and the BC 2 N/Blu-Pn system (763 mAh g −1 ) [38].…”

An effective model for sodium insertion in hard carbons

“…3,4 Unfortunately, graphite, the traditional anode of LIBs [5][6][7][8][9] is not suitable for NIBs 10 because of low capacity 3 and high volume expansion. 11 Among several anodes for NIBs, such as MXenes, 3 C 6 B 4 , 12 blue -phosphorene, 13 and 1H-BeP 2 , 14 hard carbon (HC) is a promising anode for NIBs because of stable cycling, large specific capacity, 15 and low-cost biomass product precursors. 15,16 Besides experimental studies, [17][18][19][20] there are several theoretical investigations of Na-insertion in HCs.…”