Density functional theory calculations for evaluation of phosphorene as a potential anode material for magnesium batteries

Abstract

Phosphorene adsorbs Mg to form a stable product MgP2, delivering a theoretical specific capacity of 865 mA h g−1.

A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C60as anodes in Mg-ion batteries

“…Eqn (9) indicates that the simultaneous strong interaction between Mg 2+ and the nanostructure and the weak interaction between Mg atom and the nanostructure affords a more negative and higher DE cell . In conclusion, the strong adsorption of Mg 2+ and the weak adsorption of Mg on the nanostructure lead to a high V cell ( Table 1).…”

Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

“…Magnesium-ion batteries (MIBs) have attracted increasing attention because of their low cost, safety, and natural abundance. The price of Mg (35 $/kg) is lower than that of Li (1500 $/kg), and Mg reserves in the crust (2.33%) are around 350 times larger than Li (0.0065%) [8]. In addition, MIBs exhibit more advantages in the electrochemical process [9,10].…”

“…Luo et al [26] reported that layered Na 2 Ti 6 O 13 nanowires display a stable capacity of 51.2 mA h/g at 100 mA/g after 300 cycles. Many theoretical calculations have verified that layered materials, such as arsenene [27], MnSb 2 S 4 [28], MXene [29], phosphorene [8], WS 2 [30], and C 3 N 4 [31], can be promising anode materials for MIBs. Furthermore, 2D layered transition metal phosphorous trichalcogenides (MPX 3 , where M = Mn, Fe, Ni, etc., and X = S, Se) have been widely explored because of their interesting physicochemical features, including electronic, magnetic, and superconductive properties [32,33].…”

Design, characterization, and application of elemental 2D materials for electrochemical energy storage, sensing, and catalysis

“…Han et al systematically investigated phosphorene as an anode material using DFT for magnesium-ion batteries (MIBs). 259 Their studies revealed that phosphorene bonded with Mg strongly in the cationic state. The diffusion energy barrier of Mg on phosphorene was only 0.09 eV along the zigzag direction, allowing fast and anisotropic diffusion of Mg + ions.…”