• Sajjad, Muhammad
• Larsson, J. Andreas
• Abbas, Ghulam
• Sufyan, Ali

Abstract

<jats:p>We have used density functional theory simulations to explore the topological characteristics of a new MXene‐like material, V4C3, and its oxide counterpart, assessing their potential as anode materials for Mg‐ion batteries. Our research reveals that V4C3 monolayer is a topological type‐II nodal line semimetal, protected by time reversal and spatial inversion symmetries. This type‐II nodal line is marked by unique drumhead‐like edge states that appear either inside or outside the loop circle, contingent upon the edge ending. Intriguingly, even with an increase in metallicity due to oxygen functionalization, the material’s topological features remain intact. Consequently, the monolayer has a topologically enhanced electrical conductivity that amplifies upon functionalization. During the charging phase, a remarkable storage concentration led to a peak specific capacity of 894.73 mAh.g‐1 for V4C3, which only descends to 789.33 mAh.g‐1 for V4C3O2. Upon comparison with V2C, V4C3 displays a significantly reduced specific capacity loss due to functionalization, demonstrating its superior electrochemical properties. Additionally, our computations show an average open‐circuit voltage of 0.54 V for V4C3 and 0.58 V for V4C3O2, with energy barriers for intercalation migration ranging between 0.29–0.63 eV. Our simulation results support V4C3 potential as an efficient anode material for Mg‐ion batteries.</jats:p>

Topics

• density
• impedance spectroscopy
• phase
• theory
• simulation
• Oxygen
• density functional theory
• functionalization
• electrical conductivity