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Pipat Khongpracha. Conformational analysis of graphitic carbon nitride (g-C3N4): A density functional theory. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2017.
Conformational analysis of graphitic carbon nitride (g-C3N4): A density functional theory
Organization :
Kasetsart University. Faculty of Science and Center of Nanotechnology
Name: Pipat Khongpracha
Organization :
Kasetsart University. Faculty of Science and Center of Nanotechnology
Email :
pipat.k@ku.ac.th
keyword:
Graphitic carbon nitride
Abstract:
Graphitic carbon nitride (g-C3N4) materials have received great attention toward its
interesting photocatalytic processes. Their crystal structures are based on s-triazine and sheptazine
units which basic properties are high thermal and chemical stability with special
semiconductor properties. They can be used as catalysts in many reactions such as activation
of benzene, trimerization reaction, and carbon dioxide activation. The conformational analysis
of three-heptazine cluster representing g-C3N4 was studied using the density functional
theory, M06-L. The method and model were examined and compared to understand the
structure arrangements in each dihedral different form. Analysis torsion scans were carried
out by changing dihedral angles between heptazine units in the range of 120°-220°. It was
found that g-C3N4 with dihedral angles of 150°-130° is the most stable structure while the
planar g-C3N4 is the most unstable structure. The natural bond orbitals analysis demonstrated
the repulsive orientation between lone orbitals among heptazine units. These results
confirmed experimental structures and also suggested the model assembly in further reaction
studies.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2017
Modified:
2562-08-15
Issued:
2019-08-15
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Her Royal Hghness Princess Chulabhorn Mahidol and King Mongkut's University of Technology North Bangkok Faculty of Applied Science. Pure and Applied Chemistry International Conference (PACCON 2017) (pp.886-892). Bangkok : Chemical Society of Thailand under the Patronage of Her Royal Hghness Princess Chulabhorn Mahidol
eng
©copyrights King Mongkut's University of Technology North Bangkok
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