Exploring the potential of Ti2BT2 (T = F, Cl, Br, I, O, S, Se and Te) monolayers as anode materials for lithium and sodium ion batteries

• VI A atoms functionalized Ti 2 B are suitable for using as anode materials. • Ti 2 BS 2 has low diffusion barriers and open circuit voltage for Na ion batteries. • Constructive suggestions have been proposed for developing functionalized M 2 B. Introducing functional groups to two-dimensional transition metal borides (MBenes) is an effective way to ameliorate the properties of MBenes as electrode materials for rechargeable lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). Herein, we investigated the electrochemical performances of Ti 2 BT 2 (T = F, Cl, Br, I, O, S, Se and Te) as anode materials for LIBs and SIBs using first-principles calculations. Firstly, the metallic nature of Ti 2 BT 2 endows them with excellent conductivities. Besides, the phonon dispersions and ab initio molecular dynamics simulations (AIMD) were conducted to estimate the dynamic and thermal stability of Ti 2 BT 2 . Additionally, Ti 2 BSe 2 has slight high specific capacity of 405 mA h g −1 for LIBs and Ti 2 BS 2 possesses ultra-high specific capacity of 942 mA h g −1 for SIBs. Furthermore, the low diffusion energy barriers endow ultra-high charge/discharge rate and suitable open circuit voltages ensure the safety of battery performance. The encouraging results indicate that Ti 2 BSe 2 and Ti 2 BS 2 are outstanding candidates as electrode materials for LIBs and SIBs, respectively. Our work not only screened out excellent electrode materials for metal-ion batteries, but also provided constructive suggestions for the development of next-generation high-performance electrode materials.