Triazine- and Keto-Functionalized Porous Covalent
Organic Framework as a Promising Anode Material for Na-Ion Batteries:
A First-Principles Study
Posted on 2020-07-13 - 04:34
Because of the low
cost and plentiful resources of sodium as compared
to lithium, sodium-ion batteries
(SIBs) are becoming promising alternatives to lithium-ion batteries
for large-scale electrochemical energy storage applications. However,
the non-availability of appropriate anode materials restricts the
use of SIBs. We have herein made an attempt to investigate the suitability
of a triformylphloroglucinol (TP) and triazine triamine (TT)-based
bilayer organic framework (TPTT) as an anode material for SIBs using
density functional theory-based computations. Our study reveals that
the bilayer TPTT is a direct band gap semiconductor with a band gap
value of 2.64 eV. The triazine framework undergoes a transition from
semiconductor to metal after adsorption of sodium at the most favorable
carbonyl oxygen (CO) site, thus ensuring good electrical conductivity.
The good electrical conductivity, moderate diffusion barrier (0.56
eV), high theoretical specific capacity (855 mA h/g), average voltage
(0.43 V) in the range required for suitable anode materials (0.1–1.00
V), and structural flexibility compel us to infer that the bilayer
TPTT may be a potential candidate as an anode material for SIBs.
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Ball, Biswajit; Sarkar, Pranab (2020). Triazine- and Keto-Functionalized Porous Covalent
Organic Framework as a Promising Anode Material for Na-Ion Batteries:
A First-Principles Study. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcc.0c02770
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