A high-throughput assessment of the adsorption capacity and Li-ion diffusion dynamics in Mo-based ordered double-transition-metal MXenes as anode materials for fast-charging LIBs

Abstract

Utilizing the latest SCAN-rVV10 density functional, we thoroughly assess the electrochemical properties of 35 Mo-based ordered double transition metal MXenes including clean Mo2MC2 (M = Sc, Ti, V, Zr, Nb,...

Assessing (Mo2/3Sc1/3)2C and (Mo2/3Sc1/3)2CT2 (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

“…30 The spin polarization showed almost no influence on the predicted electrochemical properties for MXenes. 17,21 Therefore, all calculations were spin nonpolarized in this work.…”

“…Regarding the calculations of the adsorption energy, theoretical capacities, open circuit voltage, and diffusion energy barrier height, the computational details are given in the Supporting Information as expressions S1 to S4 and also in our previous publications. 17,21 The VESTA program was adopted to visualize crystal structures and analyzing electron density distribution. 34…”

“…16 Wang et al assessed the energy storage capacities and diffusion barrier heights of 35 Mo-based ordered double-transition metal MXene nanosheets for their use as anodes for LIBs. 17 It was concluded that the ordered double transition metal MXenes possess the superior electrochemical performance mainly in terms of the fast Li + diffusion dynamics due to the very low ion migration energies (<0.1 eV). As a result, o-MXenes could be used as advanced electrode materials for achieving the high power density in many capacitive energy storage devices (pseudo-capacitors), which crucially rely on the very rapid ion intercalation and deintercalation processes.…”

Screening for Stable Ternary-Metal MXenes as Promising Anode Materials for Sodium/Potassium-Ion Batteries

“…Guo and co-workers have reported that Ti 3 C 2 could be a potential anode for SIBs with a capacity of 70 mAh g –1 even after 900 cycles . In recent years, ordered double-metal (DM) MXenes (e.g., Cr 2 TiC 2 and Mo 2 Ti 2 C 3 ) have been synthesized as a new class of MXenes , and also suggested to be promising electrode materials for batteries. − Barsoum and co-workers have successfully synthesized three types of DM MXenes by etching the DM MAX phases in the mixed solution of HCl and LiF, and they found that the electrochemical properties of DM MXenes (e.g., Mo 2 TiC 2 ) are different from their counterpart of monometal MXenes . Moreover, Wang et al also proved that Mo 2 TiC 2 possesses better charging and discharging cycling performance than Ti 3 C 2.…”

Architecting Nb‐TiO2−x/(Ti0.9Nb0.1)3C2Tx MXene Nanohybrid Anode for High‐Performance Lithium‐Ion Batteries

“…material with special structure and excellent electrochemical properties, including MOF, [8][9][10] LDH, [11][12][13] and MXene, [14][15][16][17][18][19][20][21][22][23] show promising prospects of energy storage field.…”