First principles study of the electrochemical properties of two-dimensional monolayers Zr2N and Zr2NS2.

As a novel two-dimensional nanomaterial, MXene is one of the most promising alternative electrode materials due to its large specific surface area, good electrical conductivity, excellent mechanical properties and tunable structure. This paper investigates the electrochemical performance of the MXene materials Zr 2 N and Zr 2 NS 2 as anode materials for lithium and sodium ion batteries. The results showed that on the Zr 2 N monolayer, lithium and sodium ions tended to adsorb at the C site, while on the Zr 2 NS 2 monolayer, lithium and sodium ions tended to adsorb at the B and A sites, respectively. The results of the Charge difference density diagram and Mulliken population analysis show that there is a significant electron transfer between the adsorbed metal ions and the material surface. This indicates that lithium and sodium ions form chemisorption on the Zr 2 N and Zr 2 NS 2 surfaces. The high theoretical specific capacity and low migration barrier suggest that Zr 2 N and Zr 2 NS 2 are promising anode materials for lithium and sodium ion batteries. • The electrochemical properties of Zr 2 N and Zr 2 NS 2 as anode materials for lithium and sodium ion batteries are analyzed and discussed. • The high theoretical specific capacity and low migration barrier suggest that Zr 2 N and Zr 2 NS 2 are promising anode materials for lithium and sodium ion batteries. • It provides positive theoretical guidance for the experiment. [ABSTRACT FROM AUTHOR]