A Novel Two-Dimensional TiClO as a High-Performance Anode Material for Mg-Ion Batteries: A First-Principles Study

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Developing efficient electrode materials is crucial for advancing magnesium-ion batteries (MIBs).
• Two-dimensional (2D) titanium-based materials are attractive for MIBs due to their superior cycling stability.
• Identifying novel 2D materials with enhanced electrochemical properties is an active research area.

Purpose of the Study:

• To investigate the potential of a novel 2D Ti-based material, TiClO monolayer, as an anode for MIBs.
• To evaluate the stability, storage capacity, and ion diffusion characteristics of TiClO monolayer using theoretical calculations.
• To explore the influence of layer stacking on the electrochemical performance of TiClO.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to comprehensively study the properties of TiClO monolayer.
• Energetical, dynamical, mechanical, and thermal stabilities were assessed.
• Magnesium ion (Mg-ion) intercalation, storage capacity, energy barriers, and diffusion pathways were simulated.

Main Results:

• Monolayer TiClO can be exfoliated from its bulk form with moderate cleavage energy.
• TiClO monolayer exhibits intrinsic metallic properties and excellent stability (energetical, dynamical, mechanical, thermal).
• It demonstrates an ultra-high storage capacity (1079 mA h g⁻¹), low energy barriers (0.41–0.68 eV), and slight lattice expansion (<4.3%) during Mg-ion intercalation.
• Bilayer and trilayer TiClO enhance Mg binding strength and maintain quasi-one-dimensional diffusion.

Conclusions:

• TiClO monolayer is a promising candidate for high-performance anodes in magnesium-ion batteries.
• Its exceptional stability and electrochemical properties make it suitable for advanced energy storage applications.
• Further experimental validation is warranted to confirm its practical viability.