Lithium Storage Performance Boosted via Delocalizing Charge in ZnxCo1-xPS3/CoS2 of 2D/3D Heterostructure

A promising anode material consisting of bimetallic thiophosphate ZnxCo1-xPS3 and CoS2 with 2D/3D heterostructure is designed and prepared by an effective chemical transformation. Density functional theory calculations illustrate that the Zn2+ can effectively modulate the electrical ordering of ZnxCo1-xPS3 on the nanoscale: the reduced charge distribution emerging around the Zn ions can enhance the local built-in electric field, which will accelerate the ions migration rate by Coulomb forces and provide tempting opportunities for manipulating Li+ storage behavior. Moreover, the merits of the large planar size enable ZnxCo1-xPS3 to provide abundant anchoring sites for metallic CoS2 nanocubes, generating a 2D/3D heterostructure with a strong electric field. The resultant ZnxCo1-xPS3/CoS2 can offer the combined advantages of bimetallic alloying and heterostructure in lithium storage applications, leading to outstanding performance as an anode material for lithium-ion batteries. Consequently, a high capacity of 794 mA h g(-1) can be retained after 100 cycles at 0.2 A g(-1). Even at 3.0 A g(-1), a satisfactory capacity of 465 mA h g(-1) can be delivered. The appealing alloying-heterostructure and electrochemical performance of this bimetallic thiophosphate demonstrate its great promise for applications in practical rechargeable batteries.

Automated summary

A promising anode material with a 2D/3D heterostructure of bimetallic thiophosphate ZnxCo1-xPS3 and CoS2 has been designed and prepared by effective chemical transformation. The material demonstrates outstanding performance in lithium storage applications, indicating great potential in practical rechargeable battery applications.