Issue 20, 2023

Mechanisms of adsorption and diffusion of Na on a VSe2 monolayer with engineering-induced vacancies

Abstract

Although research on vacancy engineering of anode materials has sufficiently advanced to obtain heightened battery capacity, the effect on the diffusion barrier underlying the mechanism remains to be elucidated. Herein, we investigated the effect of vacancy engineering on Na adsorption and diffusion on a vanadium diselenide (VSe2) monolayer using first-principles calculations to reveal the underlying physics behind the performance optimization of anode materials in a sodium-ion battery. The results demonstrate that the structure of the substrate is responsible for the difference between the adsorption energy and diffusion barrier that resulted from cation and anion vacancies. As there is an absent Se atom (VSe) on the surface layer of the substrate, diffusion of Na on the surface could become pressurized with a high diffusion barrier up to 0.33 eV and a high adsorption energy (−1.92 eV) to capture additional Na atoms. However, because the V layer is sandwiched between two Se layers, there is less interaction with Na, and the adsorption energy and diffusion barrier are −1.58 and 0.13 eV, respectively, when a V atom is nonexistent (VV). Moreover, the defective VSe2 increased the battery capacity, with little impact on open-circuit voltage. In this work, we analyzed the effect of vacancy engineering on VSe2 monolayer material, which provides theoretical clues for the design of efficient sodium-ion batteries with heightened capacity.

Graphical abstract: Mechanisms of adsorption and diffusion of Na on a VSe2 monolayer with engineering-induced vacancies

Article information

Article type
Paper
Submitted
24 Feb 2023
Accepted
02 May 2023
First published
16 May 2023

Phys. Chem. Chem. Phys., 2023,25, 14558-14565

Mechanisms of adsorption and diffusion of Na on a VSe2 monolayer with engineering-induced vacancies

X. Shi, J. Li, X. Zhang, M. Li, Q. Jing, G. Fang and M. Long, Phys. Chem. Chem. Phys., 2023, 25, 14558 DOI: 10.1039/D3CP00871A

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