چکیده
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In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC
2
NNS) and nanotube (NV-BC
2
NNT)
by NO molecule is studied by means of density functional theory calculations. Two di
ff
erent N-vacancies are
considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by
two B- and one C-atom (NBC). By means of the healed BC
2
NNS and BC
2
NNT as a support, the removal of two
toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both
healing and oxidizing processes are signi
fi
cantly lower than those of graphene, carbon nanotubes or boron
nitride nanostructures. Also, at the end of the oxidation process, the pure BC
2
NNS or BC
2
NNT is obtained
without any additional defects. Therefore, by using this method, we can considerably purify the defective
BC
2
NNS/BC
2
NNT. Moreover, according to the thermochemistry calculations we can further con
fi
rm that the
healing process of the NV-BC
2
NNS and NV-BC
2
NNT by NO are feasible at room temperature. So, we can claim
that this study could be very helpful in both purifying the defective BC
2
NNS/BC
2
NNT while in the same e
ff
ort
removing toxic NO and CO gases
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