proposing the prospects of ticn transition metal carbides (mxenes) as anodes of li-ion batteries: a dft study - li ion battery cell
A two-dimensional (2D)
Transition metal carbon (MXenes)
Take the formula of Ti3CN as lithium-ion battery (LIB)
Proposed in this work.
Mechanism of Li Adsorption diffusion on the surface of Ti3CN and Ti3CNT2 (
T = F, O and OH function groups)
The potential application of Ti3CN as anode material is studied by density functional theory (DFT)
Your calculation. For Ti3CNT2 (T = O, F, OH)
The value of Li diffusion barrier is from 0. 2 eV to 0. 3 eV.
According to our results, we can know that in the absence of functional groups, Li prefers to be adsorbed on the nitrogen side of Ti3CN and tends to be adsorbed on the carbon side of Ti3CNT2T = O, F, OH).
The overall analysis of Bader charges can explain this phenomenon.
For Ti3CNF2, Li-F formed a six-
With the increase of Li concentration, the system is more stable.
This work helps to provide prospects for carbon-carrying systems (MXenes)as LIB anodes.
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