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Chinapong Kritayakornupong. Detection of cyanogen gas by polyaniline: DFT calculations. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2019.
Detection of cyanogen gas by polyaniline: DFT calculations
Name: Suporl Chaimongkolpipob
Organization :
King Mongkut's University of Technology Thonburi. Faculty of Science
Name: Pinit Ariyageadsakul
Organization :
King Mongkut's University of Technology Thonburi. Faculty of Science
Organization :
King Mongkut's University of Technology Thonburi. Faculty of Science
Email :
chinapong.kri@kmutt.ac.th
keyword:
Polyaniline
LCSH:
Cyanogen compounds
LCSH:
Density functionals
Abstract:
Cyanogen (C2N2) is a very high toxicity gas used in various applications such as metal welding, metal cutting, rocket propellant and organic synthesis. One of effective gas sensing materials is polyaniline (PANI), which can be used to detect gases at room temperature. In this research, detection of C2N2 by PANI with 2 to 8 oligomers (nPANI per C2N2; n is number of repeating units) was studied by density function theory (DFT). The B3LYP per 6-31G(d) method was used for evaluating structural and electronic properties, while the CAM-B3LYP per 6-31G(d) method was applied for determining binding energies. From our results, higher conductivity was observed from the adsorption of cyanogen on polyaniline, corresponding to higher planarity and lower HOMO LUMO gap (from 3.74 eV to 1.54 eV). Steric effect from extension of PANI oligomer size was found to increase adsorption distance between C2N2 and PANI and decrease binding energy from -7.12 kcal per mol of 2PANI per C2N2 to -5.14 kcal per mol of 8PANI per C2N2. These findings suggest that PANI is an effective material for sensing C2N2
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2019
Modified:
2019-10-11
Issued:
2019-10-11
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn. Pure and Applied Chemistry International Conference 2019 (PACCON 2019) (H39-43). Bangkok : Mahidol University
eng
©copyrights King Mongkut's University of Technology North Bangkok
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ใช้เวลา
0.028612 วินาที
Suporl Chaimongkolpipob
| Title | Contributor | Type |
|---|---|---|
| Detection of cyanogen gas by polyaniline: DFT calculations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Suporl Chaimongkolpipob;Pinit Ariyageadsakul;Chinapong Kritayakornupong | บทความ/Article |
Pinit Ariyageadsakul
| Title | Contributor | Type |
|---|---|---|
| Structural and electronic properties of volatile organic compound sensors using computational methods
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าธนบุรี Pinit Ariyageadsakul;พินิจ อริยะเกียรติสกุล | Chinapong Kritiyakornupong | วิทยานิพนธ์/Thesis |
| Detection of cyanogen gas by polyaniline: DFT calculations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Suporl Chaimongkolpipob;Pinit Ariyageadsakul;Chinapong Kritayakornupong | บทความ/Article |
Chinapong Kritayakornupong
| Title | Contributor | Type |
|---|---|---|
| Determination of ammonia using Pt/PANI ES nanocomposite: a DFT study
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Duangporn Ngampring;Chinapong Kritayakornupong | บทความ/Article | |
| Optical and electronic properties of Ag/PANI ES interacting with ammonia : a theoretical investigation
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Taksaphorn Nopkaew;Chinapong Kritayakornupong | บทความ/Article | |
| Detection of cyanogen gas by polyaniline: DFT calculations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Suporl Chaimongkolpipob;Pinit Ariyageadsakul;Chinapong Kritayakornupong | บทความ/Article | |
| Structure-property relationships of zirconocene catalysts in propylene polymerization
จุฬาลงกรณ์มหาวิทยาลัย Chinapong Kritayakornupong | Vudhichai Parasuk | วิทยานิพนธ์/Thesis |