Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode

Bare W-based MXenes (WCrC and MoWC) anode with high specific capacity for Li and Mg-ion batteries

“…This asymmetry in bond lengths leads to divergent performances at the two different metal terminals. The lattice constants of WCrC and MoWC are a = b = 2.87 Å and, consistent with previous studies [35,36]. The phonon spectrum, AIMD simulations, cohesive energy, and the effects of variations in the vacuum and sub-atmospheric ambient gas on WCrC and MoWC are performed in a previous study, which is sufficient to confirm the dynamic and thermodynamic stability of WCrC and MoWC [35,36].…”

MXenes as Li-Ion Battery Electrodes: Progress and Outlook

“…The computed working voltage of V 2 N/CrVN monolayers was found to be in the range 0.20− 0.54 V which makes it more appropriate as an anode in Li-ion batteries. The same group 57 analyzed thermodynamic stability of the double transition metal MoWC MXene by the first principle method. The electronic structural calculations showed that the MoWC MXene exhibits a high electronic conduction.…”

“…On the other hand, MXenes have the capacity to accommodate ions of a variety of sizes between their layers, which makes them suitable for applications in Li-ion batteries. Due to the tunable structural and surface chemical properties, MXenes can be used either in cathodes or in anodes of Li-ion batteries. , …”

“…Due to the tunable structural and surface chemical properties, MXenes can be used either in cathodes or in anodes of Li-ion batteries. 56,57 The present review addresses some of the recent advances in the application of MXenes for Li-ion batteries. Theoretical studies have shown that MXenes provide low diffusion barriers for Li ions, 58 and MXenes in Li-ion batteries may not show plateau regions in galvanostatic charge/discharge profiles, which is similar to supercapacitors.…”

Recent advances in computational materials design: methods, applications, algorithms, and informatics

“…While their analysis reveals no signature for the long-range or local magnetic moments formation in the alloy, their results indicate the presence of possible superconductivity below 9 K. Closely aligned with the theme, the paper by Kumar et al [19] employs density functional theory and Boltzmann transport equations to study structural, elastic, electronic, and thermoelectric properties of a tetragonal Zintl compound, RbZn 4 P 3 , highlighting its potential as a thermoelectric energy harvesting material. The articles by Mehta et al [20] and Vemuri et al [21] focus on two-dimensional functional materials. While the former contribution investigates electrochemical performance of double transition metal MoWC MXene for its potential usage as an efficient anode material in Li-ion batteries, the latter study presents a novel route to develop highly conductive graphene sheets using camphor as a natural precursor followed by nitrogen doping via low temperature post-annealing treatment and further rationalizes the effect of nitrogen doping on the electrical properties of the material.…”