Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer

Tang, Qing; Zhou, Zhen; Shen, Pan‐Wen

doi:10.1021/ja308463r

Public

Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer

Published in Journal of the American Chemical Society • Sep 18, 2012

Authors:

Qing Tang

Zhen Zhou

Pan‐Wen Shen

Abstract

Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti(3)C(2), one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The Ti(3)C(2)...

Subject

MXenes

Monolayer

Anode

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