S-Functionalized Mo₂C Monolayer as a Novel Electrode Material in Li-Ion Batteries

Abstract

First-principles calculations have been performed to calculate the electrochemical properties of the S-functionalized Mo2C (Mo2CS2) monolayer using the projected-augmented wave (PAW) method based on density functional theory (DFT). The geometrical optimization reveals that the Li gets favorably adsorbed on the top of the Mo layer. The metallic nature of S-functionalized Mo2C maintains its electronic conduction with and without Li adsorption, which reflects its special role in Li-ion battery technologies. Functionalization of S-atoms significantly increases the Li-adsorption energy in the resultant monolayer which consequently alters the charge storage capacity of Li-ion batteries (LIBs). The calculated low diffusion barrier (∼0.22 eV) of adsorbed Li ion implies the high mobility and cyclic ability of Mo2CS2 monolayer. Moreover, the calculated theoretical specific capacity, 410 mA h g–1, and average voltage, 0.3 V, suggest its application as a proficient anode material in LIBs.

Assessment of Sulfur-Functionalized MXenes for Li-Ion Battery Applications

“…For instance, in a recent work on Li adsorption on the Mo 2 CS 2 monolayer, the calculated theoretical specific capacity was found to be 410 mAh/g. 30 However, our capacity calculations based on CE predict a much lower capacity of 49.4 mAh/g. Therefore, to predict the storage capacity and voltage correctly, the CE method was chosen in our work.…”

“…Even though MXenes with Nb and Ta provide the lowest energy surface termination for FCC-HCP structures, the S atoms prefer to sit at the FCC sites in V-related MXene. Our phonon calculations (Figure 2) indicate that all of those monolayers with the 4B, 5B, and 6B M atoms are dynamically 4,13,29,30 The calculated lattice constants show that those values are larger than those of their O-terminated counterparts (M 2 CO 2 ). For instance, Ti-, Zr-, Hf-, V-, and Mo-based M 2 CO 2 have a values of 3.031, 3.309, 3.268, 31 2.86, 32 and 2.99 33 Å, respectively.…”

Effects of Intercalation on the Interlayer Electron-Transfer Process in Mo-Based Multilayered MXene Flakes

“…Most recently, Mo-based MXenes were realized and proven to be a promising choice for the active electrode in rechargeable alkali-ion batteries because of the coexistence of high electronic conductance, electrochemical stability during the reversible intercalation of alkali ions, as well as the excellent mechanical, superconducting, and thermal properties. − Compared to the well-known Ti 3 C 2 T x , Mo-based MXenes exhibit more interesting electronic properties. Although regarded as metallic, bulk Mo-based MXenes have a higher resistivity than Ti 3 C 2 T x at room temperature .…”

Tremella‐shaped TiCN Nanosheets as Anode mAterials of Lithium‐Ion Batteries

“…[6] The most recent occurrence of TMCs and TMNs in the LIBs was reported by the Lim et al, [7] who prepared flower-like nickel hydroxy chloride by a hydrothermal method with excellent lithium ion storage properties. Before that, Mehta et al [8] have prepared s-functionalized Mo2 C monolayer as a novel electrode mAterial in Li-Ion batteries. In addition, Wu et al [9] have predicted 2D tetr-TMCs and tetr-TMNs which provide an unprecedented opportunity for the development of highperformance electrode mAterials for LIBs.…”

“…The most recent occurrence of TMCs and TMNs in the LIBs was reported by the Lim et al., [7] who prepared flower‐like nickel hydroxy chloride by a hydrothermal method with excellent lithium ion storage properties. Before that, Mehta et al [8] . have prepared s‐functionalized Mo2 C monolayer as a novel electrode mAterial in Li–Ion batteries.…”