Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study

• Published in: Theoretical chemistry accounts Vol. 143; no. 7
• Main Authors: Liu, Cui, Yang, Yu, Tang, Kui, Wu, Feiyang, Liu, Yuyang, Yang, Zhi, Chai, Yuxin, Sun, Jianping
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2024; Springer Nature B.V
• Subjects: Anodes; Atomic/Molecular Structure and Spectra; Batteries; Chemistry; Chemistry and Materials Science; Diffusion barriers; Electrode materials; Electronic properties; First principles; Heterostructures; Inorganic Chemistry; Mechanical properties; Modulus of elasticity; Open circuit voltage; Organic Chemistry; Physical Chemistry; Sodium-ion batteries; Storage capacity; Structural stability; Theoretical and Computational Chemistry; Heterostructure; Anode; Sodium-ion batteries; MXene

In this study, the geometric and electronic properties of Ti2CO2 and Ti2CO2/G heterostructures as anode materials for sodium-ion batteries were systematically investigated using first-principles calculations. The storage mechanism and properties of sodium atoms on Ti 2 CO 2 and Ti 2 CO 2 /G heterost...