Two-dimensional MTe2 (M = Co, Fe, Mn, Sc, Ti) transition metal tellurides as sodium ion battery anode materials: Density functional theory calculations
Abstract
© 2018 Elsevier B.V. We performed density functional theory calculations to probe sodium adsorption and diffusion properties on two-dimensional (2D) MTe2 (M = Co, Fe, Mn, Sc, Ti) first-row transition metal tellurides, and gauge their potentials as anode materials for sodium-ion batteries (NIBs). In this work, we found that all considered MTe2 possess strong sodium adsorption properties and excellent diffusion kinetics. Moreover, sodium atoms prefer to bind on sites that are farther apart rather than on nearby sites, implying that (1) the sodium clustering is not favored and (2) the large adsorption energies are essentially due to the sodium-MTe2 interaction. We further adopted ab initio random structure search to compute probable stable sodium adsorption configurations, to obtain more accurate capacities and open circuit voltages. The calculated capacities and open circuit voltage are reasonable, and are suitable for anode applications. Our results show that in general, 2D MTe2 sheets have suitable sodium adsorption energies and diffusion barriers, and could be applied as sodium ion battery anode materials.
Source or Periodical Title
Physics Letters, Section A: General, Atomic and Solid State Physics
ISSN
3759601
Page
2781-2786
Document Type
Article
Subject
2D materials, Density functional theory, Energy storage and conversion, Sodium ion battery
Recommended Citation
Li, Yi Xuang; Putungan, Darwin Barayang; and Lin, Shi Hsin, "Two-dimensional MTe2 (M = Co, Fe, Mn, Sc, Ti) transition metal tellurides as sodium ion battery anode materials: Density functional theory calculations" (2021). Journal Article. 998.
https://www.ukdr.uplb.edu.ph/journal-articles/998
