Revealing the effect of Nb or V doping on anode performance in Na2Ti3O7 for sodium-ion batteries: a first-principles study† † Electronic supplementary information (ESI) available: Table for Lowdin charge of atoms, and figures of optimized structures of the intermediate phase with the lowest energy, orbital-resolved partial density of states, and integrated local density of states. See DOI: https://doi.org/10.1039/d3ra01755a

ABSTRACT: Sodium titanate Na2Ti3O7 (NTO) has superior electrochemical properties as an anode material in sodium-ion batteries (SIBs), and Nb or V doping is suggested to enhance the electrode performance. In this work, we carry out systematic first-principles calculations of the structural, electronic and electrochemical properties of NTO and Na2Ti2.75M0.25O7 (M = Nb, V), using supercells to reveal the effect of Nb or V NTO-doping on its anode performance. It is found that Nb doping gives rise to the expansion of cell volume but V doping induces the shrinkage of cell volume due to the larger and smaller ionic radius of the Nb and V ions, respectively, compared to that of the Ti ion. We perform structural optimization of the intermediate phases of Na2+xM3O7 with increasing Na content x from 0 to 2, re

SUBMITTER: Hwang S 

PROVIDER: S-EPMC10240172 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature