This work is funded by the National Natural Scientific Foundation of China (51802092, 51772089, and 11802092). Z.L. also would like to thank the Fundamental Research Funds for the Central Universities. Computational resources from National Supercomputing Center in Changsha and supercomputing center of Peac Institute of Multiscale Sciences are gratefully acknowledged.
机构署名：
本校为第一机构
院系归属：
理学院
摘要：
The sodium-selenium (Na-Se) battery is a competitive candidate as the practical next-generation energy storage device. A Na 16 Se 8 cluster confined within a (10, 10) single-walled carbon nanotube is constructed to reveal the nanoconfinement effect on the reaction mechanism of the Na-Se battery cathode. It is found that the nanoconfinement can enhance the electronic conductivity of Na x≥12 Se 8 nanostructures because itinerant electrons appear under this condition. During desodiation, polyselenide chains grow longer and the intermediate produc...
