Recently, NENU has made important progress in the calculation and simulation of functional materials. The calculation and simulation of functional materials is an important research direction of the Ministry of Education Key Laboratory of UV Light Emitting Materials and Technology at NENU and a central issue of materials science and engineering.
Sodium-ion batteries attracted much attention due to their rich sodium reserves, low cost, and suitability for large-scale energy storage. However, insufficient performance of existing anode materials has become one of the major bottlenecks restricting the development of high-performance sodium-ion batteries. Recently, the laboratory developed a stable carbon-rich two-dimensional titanium carbon compound, TiC3, based on group intelligent structure search method of the first-principle. The material has salient advantages in terms of theoretical capacity, sodium-ion diffusion barrier, open circuit voltage and conductivity compared to the reported anode materials such as Ti3C2, Ti2C and TiC3, which are attributed to the high carbon stoichiometry. The theoretical achievements can provide a new strategy for the development of high-performance electrode materials for experiments. It was published in the internationally renowned academic journal, Journal of the American Chemical Society, JACS (Guochun Yang et al., J AM CHEM SOC 2018, 140, 5962). The research group has been working on the theoretical design study of energy materials and obtained series of results in lithium-sulfur batteries and lithium-air batteries in recent years, such as J PHYS CHEM LETT 2014, 5, 2516、J MATER CHEM A 2015, 3, 8865、J MATER CHEM A 2017, 5, 9293、J MATER CHEM A 2017, 5, 18698.
(From News Center, translated by Yu Siying, revised by Qiu Yunlong)
