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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3 and NH3 gases
- Source :
- RSC Advances. 13:13624-13641
- Publication Year :
- 2023
- Publisher :
- Royal Society of Chemistry (RSC), 2023.
-
Abstract
- DFT has been used to examine a magnesium-decorated graphene quantum dot (C24H12-Mg) surface at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases.
- Subjects :
- General Chemical Engineering
General Chemistry
Subjects
Details
- ISSN :
- 20462069
- Volume :
- 13
- Database :
- OpenAIRE
- Journal :
- RSC Advances
- Accession number :
- edsair.doi...........04e44dae1498157ac526d28d2485f641