Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces

被引：163

作者：

Luschtinetz, Regina ^{[1
]}

Frenzel, Johannes ^{[2
]}

Milek, Theodor ^{[1
]}

Seifert, Gotthard ^{[1
]}

机构：

[1] Tech Univ Dresden, Dresden, Germany

[2] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 14期

关键词：

SELF-ASSEMBLED MONOLAYERS; DENSITY-FUNCTIONAL THEORY; NATIVE-OXIDE SURFACE; FORMIC-ACID; TIGHT-BINDING; TITANIUM-DIOXIDE; CARBOXYLIC-ACID; DISSOCIATIVE ADSORPTION; CHEMISORPTION GEOMETRY; ALKANEPHOSPHONIC ACIDS;

D O I：

10.1021/jp8110343

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of phosphonic acid on the TiO2 anatase (101) and rutile (110) surfaces have been investigated by means of efficient density-functional-based tight-binding calculations. We studied the geometries and adsorption energies of several adsorption models to achieve clarification of the discrepancy in the experimental finding of a preferred binding state. In this paper we show that there are several adsorption structures likely to be present on the specific TiO2 surfaces. Those structures have exclusively a bidentate configuration. They have similar adsorption energies but different geometries. For the monodentate complexes, we find a strong trend of the adsorption geometry relaxing toward the bidentate coordination. Also, they have significantly smaller adsorption energies. Furthermore, we extensively demonstrate the reliability of the SCC-DFTB method for this chemical system, which opens the way for studies of adsorption on more complex titania materials.

引用

页码：5730 / 5740

页数：11

共 125 条

[61] Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes:: Performances of different exchange-correlation functionals [J].