DFT practice in MXene-based materials for electrocatalysis and energy storage: From basics to applications

Heterostructures of MXenes and transition metal oxides for supercapacitors: an overview

“…DFT simulations have favored MXene-based materials having pronounced energy storage density, low diffusion barriers, and excellent stability for energy storage applications. 71,132 Modelling and simulations have been used to determine the surface terminating groups in MXenes. 71,133,134 Although the complication of assemblies and formation makes it exceedingly difficult to experimentally determine surface terminal arrangements at the atomic scale, there is still no clear correlation between MXene termination and the synthesis strategy.…”

A simple approach to synthesize NiFe-LDH–Nb2C MXene for enhanced electrochemical nitrogen reduction reactions by a synergistic effect

“…32–35 The abundant surface functional groups of MXenes, such as –O, –OH, and –F, facilitate the combination between MXenes and metal catalysts, thus improving the electrical conductivity and activity of NRR catalysis. 36–39 Chu et al 40 prepared an Sb/Nb 2 CT x electrochemical ammonia catalyst with interfacial electron coupling, achieving a FE of 27.3% (−0.2 V vs. RHE) and an ammonia yield of 49.8 μg h −1 mg cat −1 (−0.4 V vs. RHE). DFT calculations exhibited that the introduction of Nb 2 CT x caused the formation of an electron-rich Sb–MXene interface, which shifted down the p-band center of the Sb active center and promoted the activation of N 2 and the formation of *N 2 H, while inhibiting the HER.…”

“…[32][33][34][35] The abundant surface functional groups of MXenes, such as -O, -OH, and -F, facilitate the combination between MXenes and metal catalysts, thus improving the electrical conductivity and activity of NRR catalysis. [36][37][38][39] With a flexible electrochemical composition and good catalytic activity and stability, NiFe layered double hydroxides (LDHs) are excellent NRR catalysts. 42,43 Yan et al 44 developed hollow layered carbon nanotubes with a CoVP@NiFeV-LDH heterostructure.…”

Janus MXene nanosheets with a strain-induced reversible magnetic state transition for storing information without electricity

“…2 They can be obtained by selectively etching the A-layer from the three-dimensional MAX phase through chemical etching. The unique structure and outstanding performance of MXenes have positioned them as a focal point in contemporary materials research due to their broad application domains and their exceptional properties have made them stand out in various fields, including energy storage, 3 biotechnology, 4 catalysis, 5 electromagnetic shielding, 6 and flexible electronic devices. 7…”