Publication
Title
The role of healed N-vacancy defective $BC_{2}N$ sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules
Author
Abstract
 In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different 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 BC2NNS and BC2NNT 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 significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
Language
English
Source (journal)
Surface science: a journal devoted to the physics and chemistry of interfaces. - Amsterdam
Publication
Amsterdam : 2018
ISSN
0039-6028
Volume/pages
672 (2018) , p. 39-46
ISI
000432614700007
Full text (Publisher's DOI)
Full text (open access)
Full text (publisher's version - intranet only)
UAntwerpen
 Faculty/Department Research group Project info Computational design of improved catalysts for plasma catalytic dry reforming of methane. Publication type Subject Affiliation Publications with a UAntwerp address