Binding modes of phosphonic acid derivatives adsorbed on TiO₂ surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations

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• 作者：D. Geldof^a ; ^b ; M. Tassi^b ; R. Carleer^b ; P. Adriaensens^b ; A. Roevens^c ; V. Meynen^c ; F. Blockhuys^a ;
• 关键词：Density functional theory ; Titanium dioxide ; Phosphonic acid ; Binding mode ; NMR spectra ; IR spectra
• 刊名：Surface Science
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：655
• 期：Complete
• 页码：31-38
• 全文大小：602 K
• 卷排序：655

文摘

DFT/PBC study on the adsorption of phosphonic acids on TiO2 anatase. adsorption energies and geometries of the different binding modes. gauging the effect of dispersion in the computational model. calculation of 31P and 17O chemical shifts and comparison with experimental NMR data. comparison of calculated vibrational frequencies with experimental IR data.