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Yuthana Tantirungrotechai. Computational investigation of hydrogen sulfide physisorption on graphene. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2022.
Computational investigation of hydrogen sulfide physisorption on graphene
Name: Kerida Ruamdee
Organization :
Thammasat University. Faculty of Science and Technology
Organization :
Thammasat University. Faculty of Science and Technology
Email :
yt203y@gmail.com
LCSH:
Hydrogen sulfide
LCSH:
Graphene
LCSH:
Physisorption
LCSH:
Petroleum
Abstract:
Understanding of the physisorption of sulfur-containing organic compounds on graphene is important for the
developments of sulfur removal process in crude oil, and of toxic gas sensor. The adsorption energies of hydrogen
sulfide on pristine graphene and the corresponding relative orientations were studied using the B97-3c, a parameterized
density functional theory method. The B97-3c method which includes two empirical terms, namely Grimme dispersioncorrected term and the short-range potential term, was chosen as it is low cost but yields good description of weak interaction. Orientation of hydrogen sulfide on graphene is more important than its position graphene sheet. The most
stable orientation of hydrogen sulfide on graphene has both hydrogen atoms pointing toward graphene (inverse-V). The V configuration which has the sulfur atom closet to graphene sheet is less stable than the inverse-V configuration by approximately 2.21 kcal/mol. This observation is confirmed by dispersion-corrected density functional theory
calculation. To understand the interaction between hydrogen sulfide and graphene, the Mulliken analysis and the noncovalent interaction analysis were performed. The Mulliken charge analysis cannot be used to explain atom-atom interaction between two fragments
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2022
Modified:
2022-11-25
Issued:
2022-11-25
บทความ/Article
application/pdf
BibliograpyCitation :
In King Mongkut's Institute of Technology Ladkrabang. Pure and Applied Chemistry International Conference (PACCON 2022) (pp.994-998). Bangkok : King Mongkut's Institute of Technology Ladkrabang
eng
©copyrights King Mongkut's University of Technology North Bangkok
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ใช้เวลา
0.017345 วินาที
Kerida Ruamdee
| Title | Contributor | Type |
|---|---|---|
| Computational investigation of hydrogen sulfide physisorption on graphene
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Kerida Ruamdee;Yuthana Tantirungrotechai | บทความ/Article |
Yuthana Tantirungrotechai
| Title | Contributor | Type |
|---|---|---|
| Computational investigation of hydrogen sulfide physisorption on graphene
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Kerida Ruamdee;Yuthana Tantirungrotechai | บทความ/Article | |
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