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Density functional theory prediction of p K a for carboxylated single-wall carbon nanotubes and graphene
- Source :
- Chemical Physics. 490:47-54
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Density functional calculations have been performed to investigate the acidities for the carboxylated single-wall carbon nanotubes and graphene. The pKa values for different COOH-functionalized models with varying lengths, diameters and chirality of nanotubes and with different edges of graphene were predicted using the SMD/M05-2X/6-31G* method combined with two universal thermodynamic cycles. The effects of following factors, such as, the functionalized position of carboxyl group, the Stone-Wales and single vacancy defects, on the acidity of the functionalized nanotube and graphene have also been evaluated. The deprotonated species have undergone decarboxylation when the hybridization mode of the carbon atom at the functionalization site changed from sp2 to sp3 both for the tube and graphene. The knowledge of the pKa values of the carboxylated nanotube and graphene could be of great help for the understanding of the nanocarbon materials in many diverse areas, including environmental protection, catalysis, electrochemistry and biochemistry.
- Subjects :
- Nanotube
Graphene
Chemistry
General Physics and Astronomy
02 engineering and technology
Carbon nanotube
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
law.invention
Deprotonation
Chemical engineering
law
Vacancy defect
Surface modification
Organic chemistry
Density functional theory
Physical and Theoretical Chemistry
0210 nano-technology
Chirality (chemistry)
Subjects
Details
- ISSN :
- 03010104
- Volume :
- 490
- Database :
- OpenAIRE
- Journal :
- Chemical Physics
- Accession number :
- edsair.doi...........fe859376b24a7b97ab8d306539c937ff