Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study

09 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

With the urgent need for efficient energy storage devices, enormous attention has been paid to researching and developing promising anode materials for metal-ion batteries. Through density functional study, we have successfully predicted the electrochemical performance of the P3S and C3S monolayers for the first time, which could be used in alkali metal (Li, Na, and K)-ion batteries. Our study examines the pristine monolayers' energetical, dynamical, and thermal stability. The electronic structures of the pristine nanosheets exhibit wide-gap semiconductors. After single metalation on the monolayers, the composite systems become metallic. Charge density difference (CDD) analysis indicates that charge transfer occurs from the alkali metal atoms to the P3S and C3S monolayers, and Bader charge analysis quantifies the amount of charge transfer. We have analyzed how readily a single adatom diffuses within the 2D structures. One example is the diffusion of K on C3S, which has a low barrier value of 0.06 eV and seems practically barrierless. Furthermore, our predicted composite systems report considerable theoretical storage capacity (C); for example, hexalayer K-adsorbed C3S shows a storage capacity of 1182.79 mA h g−1. The estimated open-circuit voltage (OCV) values imply that the C3S monolayer is promising anode material for Li-, Na-, and K-ion batteries, while the P3S monolayer is suitable as cathode material for Li-, Na-, and K-ion batteries.

Keywords

Metal-ion battery
DFT
Secondary Storage

Supplementary materials

Title
Description
Actions
Title
Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study
Description
Alkali metal ion battery, Density functional study, Secondary storage
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.