Quantum chemical and vibrational investigation of sodium exchanged γ-alumina surfaces
文献情報
Mathieu Digne, Pascal Raybaud, Philippe Sautet, Denis Guillaume, Hervé Toulhoat
The sodium cation is well known as an efficient poison of γ-alumina surface acidity. This poisoning effect has been revealed both by characterization methods and catalytic tests. In this work, we propose an accurate model of sodium exchanged γ-alumina surfaces. On realistic models of hydroxylated γ-alumina surfaces, the location of sodium cation is determined by the use of density functional theory (DFT) methods. For the (100) and (110) surfaces of γ-alumina, the sodium cation is found in a solvated state within an inner solvation sphere complex. Its coordination sphere is constituted by O–μ2, O–μ3 and HO–μ1 surface groups. The stretching frequency of these HO–μ1 groups is shifted, leading to the appearance of a new band predicted and observed at about 3754 cm−1 on the IR spectrum.
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