Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromati...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
2013-04-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.31.4.359 |
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