Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti₂C MXene monolayer

Abstract

Herein, we report the phase stability of the hydrogenated Ti2C MXene monolayer using an evolutionary algorithm based on the density functional theory. We predict the existence of the hexagonal Ti2CH,...

First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer

“…[18][19][20][21] Additionally, the presence of functional groups (T x ) on the MXene surface can improve its properties, opening up a wider range of chemical formulas and unlocking new applications for these 2D materials, such as electromagnetic interference (EMI) shielding, 22 wearable sensors, 23 photocatalysis, [24][25][26] poisonous gas sensors, [27][28][29] volatile organic compounds detectors in meat spoilage assessment, 29 and superconductors. 30,31 One interesting aspect is the existence of MXenes that do not contain functional groups, as demonstrated by Liu et al successfully synthesized high-purity V 2 C MXene, leading to excellent electrochemical performance and high electrical capacity. It stands out as a promising material for fabricating electrode materials in Li-ion batteries.…”

First-principles study of 2H-Mo2C-based MXenes under biaxial strain as Li-battery anodes

“…9 Moreover, it has been discovered that some 2D materials of the transition-metal carbide/nitride type with the chemical formula M n+1 X n (where M is a transition metal, X is C or N, and n = 1, 2, or 3), known as MXenes, 10 could be other promising electrode materials, with the outstanding properties of strength, high flexibility, and high conductivity. [11][12][13][14][15][16][17][18][19][20][21][22] Therefore, MXenes have been widely investigated for implementation as electrode materials in ion batteries. Ti 3 O 2 , which is an outstanding MXene, has been intensively investigated as an electrode materials for LIBs, both theoretically and experimentally.…”