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
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-024-03136-7

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 heterostructures were further studied. By comparing the adsorption energy (− 1.4 eV, − 1.26 eV), diffusion barrier (0.21 eV, 0.14 eV), storage capacity (478mAh/g, 528mAh/g), average open-circuit voltage (0.68 eV, 0.51 eV), and elastic modulus (161.40 N/m, 364.82 N/m) of sodium atoms on Ti 2 CO 2 and Ti 2 CO 2 /G heterostructures, we found that Ti 2 CO 2 /G heterostructure exhibits superior structural stability, better electronic conductivity, higher storage capacity, lower average open-circuit voltage, lower diffusion barrier, and superior mechanical performance. Through this study, we explore the potential of Ti 2 CO 2 /G as an anode material for sodium-ion batteries and its sodium storage mechanism.