Theoretical Insights into the Favorable Functionalized Ti₂C-Based MXenes for Lithium-Sulfur Batteries.

ABSTRACT: Because of the high specific surface area, excellent electronic conductivity, facile Li diffusion, and rich functional groups, Ti₂C-based MXenes have been widely used to improve the electrochemical property of lithium-sulfur batteries. The complex surface functionalization (such as -OH, -S, -F, and -O) of MXenes boosts the performance but also causes controversies about the favorable functionalized surface in the electrochemical reaction during the charge and discharge process. In the present work, a theoretical study based on density functional theory has been carried out to clarify the favorable functionalized surface by comparing pristine Ti₂C and -OH-, -S-, -F-, and -O-functionalized Ti₂C surfaces from the aspects of adsorption ability, electronic condu

SUBMITTER: Zhang Q 

PROVIDER: S-EPMC7675968 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature