Adsorption of sulfur dioxide and mixtures with nitrogen at carbon nanotubes and graphene: molecular dynamics simulation and gravimetric adsorption experiments
| Autor: | Timur Kazdal, Manfred J. Hampe, Sebastian Lang, Frank Kühl |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Graphene General Chemical Engineering Inorganic chemistry chemistry.chemical_element 02 engineering and technology Surfaces and Interfaces General Chemistry Carbon nanotube 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Nitrogen 0104 chemical sciences law.invention Molecular dynamics chemistry.chemical_compound Adsorption chemistry law Simulated data Physical chemistry Gravimetric analysis 0210 nano-technology Sulfur dioxide |
| Zdroj: | Adsorption. 23:293-301 |
| ISSN: | 1572-8757 0929-5607 |
| DOI: | 10.1007/s10450-016-9850-5 |
| Popis: | The adsorption of sulfur dioxide (SO $$_{2}$$ ), nitrogen (N $$_{2}$$ ) and mixtures of both on carbon nanotubes (CNTs) and graphene was studied by molecular dynamic simulation. Experimental results from gravimetric adsorption of SO $$_{2}$$ and N $$_{2}$$ on CNTs are compared to simulated data. CNTs with a rigid and a flexible model and the diameters 1.48 and 2.69 nm were simulated. For graphene, SO $$_{2}$$ and N $$_{2}$$ rigid models were applied. Besides the CNT diameters, different system temperatures, compositions of SO $$_{2}$$ /N $$_{2}$$ mixtures were considered for selected cases of CNTs and graphene. By examining the local SO $$_{2}$$ and N $$_{2}$$ densities on the CNTs and graphene, adsorption could be observed. SO $$_{2}$$ shows an enhanced adsorption compared to N $$_{2}$$ on both CNTs and graphene. By varying the starting configurations of the simulation, different system pressures could be achieved, which allowed the determination of adsorption isotherms at different temperatures. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink