Exploring the potentials of Ti₃N₂ and Ti₃N₂X₂ (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations.

ABSTRACT: The electronic properties and different metal ion (Li, Na, Mg) storage capabilities of the two-dimensional (2D) Ti₃N₂ monolayer and its Ti₃N₂X₂ derivatives (X = O, F, and OH) as anode materials in rechargeable batteries have been systematically investigated by density functional theory (DFT) computations. Results show that the bare Ti₃N₂ and terminated monolayers in their most stable configurations are all metallic before and after metal ion adsorption. The relatively low diffusion barriers on the bare Ti₃N₂ monolayer were also confirmed, which implies faster charge and discharge rates. With respect to storage capacity, a high theoretical capacity of 1874 mA h g^-1 can be provided b

SUBMITTER: Yu H 

PROVIDER: S-EPMC9076222 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature