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1586024 
Journal Article 
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, Q; Zhou, Z; Shen, P 
2012 
Yes 
Journal of the American Chemical Society
ISSN: 0002-7863
EISSN: 1520-5126 
134 
40 
16909-16916 
22989058 
WOS:000309566400067 
Density functional theory (DFT) computations were performed
to investigate the electronic properties and Li storage capability of Ti3C2, one representative
MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated
and hydroxylated derivatives. The Ti3C2 monolayer acts as a magnetic metal, while its derived
Ti3C2F2 and Ti3C2(OH)(2) in their stable conformations are semiconductors with small band gaps.
Li adsorption forms a strong Coulomb interaction with Ti3C2-based hosts but well preserves its
structural integrity. The bare Ti3C2 monolayer exhibits a low barrier for Li diffusion and high
Li storage capacity (up to Ti3C2Li2 stoichiometry). The surface functionalization of F and OH
blocks Li transport and decreases Li storage capacity, which should be avoided in experiments.
The exceptional properties, including good electronic conductivity, fast Li diffusion, low
operating voltage, and high theoretical Li storage capacity, make Ti3C2 MXene a promising anode
material for Li ion batteries.