Two-dimensional
(2D) MXenes, including carbides, nitrides, and
carbonitrides MXene, have been proved to be a possible candidate as
anode materials of sodium-ion batteries. This paper focuses on the
electronic properties and the electrochemical performance of nitrides
MXene. First, density functional theory simulations were utilized
to disclose the geometric structure and electronic properties, Na
diffusion path, and storage behaviors of titanium carbonitrides Ti3CNT
x
, nitrides MXene Ti3N2T
x
, and carbides MXene Ti3C2T
x
with oxygen terminations,
predicting the more excellent performance of Ti3N2O2 than Ti3C2O2. Also,
then the structure characterization and electrochemical performance
experiments of Ti3C2T
x
and Ti3CNT
x
were conducted
to verify the theoretical predictions and test the cycling performances.
The superior performance of Ti3N2O2 originates from the stronger connection of O–Ti–N
than that of O–Ti–C, resulting in the stackings of Ti3N2O2 being tighter and the interlayer
spacings being larger than that of Ti3C2O2, which is advantageous to sodiation and desodiation. The
capacity of Ti3CNT
x
increased
again to 145 mAh/g after 35 cycles at a current density of 20 mA/g,
which demonstrated a better rate performance than Ti3C2T
x
corroborated by the diffusion
barriers of the theoretical calculation results. Ti3CNT
x
exhibits a good cycling performance of 110
mAh/g (≈60% of the initial value) after 200 cycles, which is
better than that of 87 mAh/g (≈51% of the initial value) of
Ti3C2T
x
. It is worth
noting that all these performances ensure that nitride MXene is more
suitable as the anode material of Na-ion batteries than carbide MXene.
These findings are conducive to expanding the MXene family and promoting
their application in energy storage applications.