Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of and Density Functional Calculations
The adsorptive interactions of 2-propanol (2-PrOH) molecules with silica surfaces were investigated using ab initio and density functional calculations. Two cluster models of silica were chosen to represent the terminal ≡SiOH groups and the siloxane bridges ≡Si–(O) 2 –Si≡ on the silica surface. The...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publications
2009-04-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/026361709789868884 |