S-functionalized 2D V₂B as a promising anode material for rechargeable lithium ion batteries

Abstract

Developing novel high specific capacity anode materials is urgently needed for rechargeable metal ion batteries. Herein, S-functionalized V2B as electrode materials for Li/Na/K ion batteries are comprehensively investigated using first-principles...

Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles study

“…The pristine Mo 2 BO 2 (Mo 2 BS 2 ) monolayer shows an intrinsic dipole moment −2.29 (−2.36) without M-ion adsorption, which is responsible for an internal electric field pointing from the bottom layer (T 2 ) to the top layer (T 1 ) atom of Mo 2 BT 2 (T = O, S) monolayers. This behaviour was also reported for other 2D materials [43]. However, the internal electric field may vary with increasing the concentration of M-ions and varying dipole moment values, as listed in table S3.…”

First principles study of a triazine-based covalent organic framework as a high-capacity anode material for Na/K-ion batteries

“…To solve these problems, it is necessary to design a potential anode material with stable structures and high storage capacity and favourable diffusion performance to improve its electrochemical properties for NIBs/KIBs. Recently, several two-dimensional (2D) materials have been reported as highperformance anode materials for NIBs and KIBs, including Si 3 C, 13 ZrC 2 , 14 b-AsP, 15 B 7 N 5 , 16 and Be 2 P 3 N. 17 However, NIB/ KIB anode materials based on bilayer TCOFs have been rarely reported, which encourages us to study the physicochemical mechanism behind TCOF materials and provide theoretical guidance for the practical application of these materials in experiments. 11,18 In this work, we thoroughly study a bilayer TCOF as a highperformance anode material for NIBs and KIBs based on density functional theory (DFT) calculations.…”