Computational insights into modulating the performance of MXene based electrode materials for rechargeable batteries

Abstract

MXene, a still-growing large family of two-dimensional (2D) materials, has aroused enormous attention in the scientific community. Owing to their high specific surface area, good electronic conductivity, stability, and hydrophilicity, MXene has found a wide application involving electromagnetic interference shielding, sensors, catalysis, and energy storage, etc. In the field of energy storage, MXenes are promising electrode materials for various metal-ion batteries and they are also effective anchoring materials for Li−S batteries. One of the most unique features of MXene is its abundant compositions, which renders us large room to modulate its properties. Besides, other effective approaches applicable to traditional 2D materials can also be used to optimize the performance of MXene. Theoretical calculations have played a significant role in predicting and screening high-performance MXene based electrode materials. So far, theoretical researchers have made much progress in optimizing the performance of MXene as electrode materials for various rechargeable batteries. In the present review, started by a brief introduction of the involved mechanism and basic calculation methods, we comprehensively overview the latest theoretical studies of modulating the performance of MXene based electrode materials for rechargeable batteries.

The Combined Effects of an External Field and Novel Functional Groups on the Structural and Electronic Properties of TMDs/Ti3C2 Heterostructures: A First-Principles Study

“…We also further investigated the effects of novel functional groups (S, Se, Cl, Br) on the structural properties of TMDs/Ti 3 C 2 heterostructures. Previous experimental studies [ 51 ] have shown that the Ti 3 C 2 X 2 (X = S, Se, Cl, Br) are the most stable when the surface functional groups of Ti 3 C 2 are located in the cavity centers of Ti atoms and aligned perpendicularly to the Ti atoms in the middle layer because of the site-blocked repulsion reaction between the C atoms and the surface functional groups. Therefore, in this work, when the surface of Ti 3 C 2 was terminated by functional groups (S, Se, Cl, Br) in MoS 2 /Ti 3 C 2 X 2 and MoSe 2 /Ti 3 C 2 X 2 heterostructures, we focused on the case that the functional groups are located above the hole center of the Ti atom and perpendicular to the middle Ti atom, as shown in Figure 2 a,b, respectively.…”

Theoretical design of high-performance halogen anion batteries with MXene electrodes: influence of functional groups, metals, and anions

“…1(b and d). 54 However, little literature reported H-functionalized MXenes, especially Zr 2 C and Hf 2 C. To determine the conguration of Hfunctionalized MXenes, three sites in Fig. S1(a) † are considered: a top site of the M atom (I), two top hexagonal hollow sites of the M atom (II), and the C atom (III).…”

“…† The lattice constants obtained in this study are similar to those obtained in previously reported literature for all O and OH functional groups. 54 Moreover, the total electron density of states (TDOS) for the bare and functionalized MXenes was calculated and is depicted in Fig. S4 † and 2.…”

“…16 In addition, they are also higher than those of other 2D materials for MIBs, such as Li on Ti 2 CO 2 (384 mA h g −1 ) 59 and Na on graphene/Ti 2 CO 2 (234 mA h g −1 ). 54…”

“…16 In addition, they are also higher than those of other 2D materials for MIBs, such as Li on Ti 2 CO 2 (384 mA h g À1 ) 59 and Na on graphene/Ti 2 CO 2 (234 mA h g À1 ). 54 To obtain the OCV curves of the batteries, we calculate the adsorption energy of all M 2 CT 2 A x for different adsorbed ion concentrations where x is from 1/18 to 18/18 and meanwhile assume Li metal as the reference electrode. Thus, the corresponding OCV curves can be calculated from the following equation:…”