Investigating the Lewis acidity of aluminium fluoride surfaces
作者： C L Bailey , S Mukhopadhyay , A Wander , N M Harrison
DOI: 10.1088/1742-6596/100/1/012009
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摘要: The current study employs state of the art hybrid-exchange density functional theory (DFT) to investigate Lewis acidic sites on β-AlF3 (100) surface. It is shown that strong base, NH3, binds surface with a binding energy up 1.9 eV. This demonstrates material strongly acidic. We also consider weak base CO calculate shift in its stretch frequency compared gas phase molecule. Shifts are experimental data and be typical acidity.
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