Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries

• Published in: Journal of physical chemistry. C Vol. 120; no. 10; pp. 5288 - 5296
• Main Author: Yu, Yang-Xin
• Format: Journal Article
• Language: English
• Published: American Chemical Society 17.03.2016

Sodium storage capacity, mobility, and volume change during sodiation on the surfaces of interlayer-expanded Ti3C2 MXenes are investigated using ab initio density functional theory. The theoretical results reveal that the interlayer-expanded bare, F-, O-, and OH-functionalized Ti3C2 MXenes exhibit l...