V4C3 MXene: a Type‐II Nodal Line Semimetal with Potential as High‐Performing Anode Material for Mg‐Ion Battery

Abstract

AbstractWe 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 topological features of V4C3 remain intact. Consequently, the monolayer V4C3 has a topologically enhanced electrical conductivity that amplifies further upon oxygen 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 decreases to 789.33 mAh g−1 for V4C3O2. When compared to V2C, V4C3 displays a significantly lower specific capacity loss due to functionalization, demonstrating its superior electrochemical properties. Additionally, V4C3 and V4C3O2 exhibit moderate average open‐circuit voltages (0.54 V for V4C3 and 0.58 V for V4C3O2) and energy barriers for intercalation migration (ranging between 0.29–0.63 eV), which are desirable for anode materials. Thus, our simulation results support V4C3 potential as an efficient anode material for Mg‐ion batteries.