Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces

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• 作者：Frederik Tielens ; Christel Gervais ; Geraldine Deroy ; Maguy Jaber ; Lorenzo Stievano ; Cristina Coelho Diogo ; Jean-Fran?ois Lambert
• 刊名：Langmuir
• 出版年：2016
• 出版时间：February 2, 2016
• 年：2016
• 卷：32
• 期：4
• 页码：997-1008
• 全文大小：840K
• ISSN：1520-5827

文摘

The adsorption/interaction of KH₂PO₄ with solvated (100) and (101) TiO₂ anatase surfaces is investigated using periodic DFT calculations in combination with GIPAW NMR calculations and experimental IR and solid state ¹⁷O, and ³¹P NMR spectroscopies. A complete and realistic model has been used to simulate the solvent by individual water molecules. The most stable adsorption configurations are characterized theoretically at the atomic scale, and experimentally supported by NMR and IR spectroscopies. It is shown that H₂PO₄^– chemisorbs on the (100) and (101) anatase surfaces, preferentially via a bidentate geometry. Dimer (H₃P₂O₇^–) and trimer (H₄P₃O₁₀^–) adsorption models are confronted with monomer adsorption models, in order to rationalize their occurrence.