Carbon dioxide gas sensing, capture, and storage potential of calcium oxide surface and single walled carbon nanotube: insights from ab initio simulation
| Autor: | K.K. Korir, Kibet Too Philemon |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Oxide Ab initio 02 engineering and technology Carbon nanotube 021001 nanoscience & nanotechnology Condensed Matter Physics Alkali metal 01 natural sciences law.invention chemistry.chemical_compound Adsorption Chemical engineering chemistry Physisorption law 0103 physical sciences General Materials Science Density functional theory 010306 general physics 0210 nano-technology Calcium oxide |
| Zdroj: | Journal of physics. Condensed matter : an Institute of Physics journal. 32(24) |
| ISSN: | 1361-648X |
| Popis: | Single walled carbon nanotube (SWCNT) and alkaline metal oxide have been identified as potential materials for management of CO2 emission. Yet the underlying operating mechanism is still not well understood, while an in-depth understanding would possibly lead to development of superior CO2 monitoring, capture, and storage devices. Here we present ab initio density functional theory calculations to provide a comprehensive description of CO2 gas interaction with SWCNT and CaO surface. In particular, our results revealed that CO2 is chemisorbed on CaO surface with negligible effect on electronic properties of the absorbent, while CO2 interaction with SWCNT can be categorized as physisorption interaction a process that can be easily reversed using thermal treating of the tube at 150 °C. Thus CaO is found to be ideal for long term storage of CO2 while SWCNT reported superior performance in CO2 sensing and capture. This work may guide the development of better devices based on CaO and SWCNT for CO2 sensing, capture, and storage. |
| Databáze: | OpenAIRE |
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