Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces

被引：102

作者：

Luschtinetz, Regina ^{[1
]}

Oliveira, Augusto F. ^{[2
]}

Frenzel, Johannes ^{[3
]}

Joswig, Jan-Ole ^{[1
]}

Seifert, Gotthard ^{[1
]}

Duarte, Helio A. ^{[2
]}

机构：

[1] Tech Univ Dresden, D-01062 Dresden, Germany

[2] Univ Fed Minas Gerais, Dept Quim ICEx, Belo Horizonte, MG, Brazil

[3] Max Planck Inst Chem Phys Fester Stoffe, Dresden, Germany

来源：

SURFACE SCIENCE | 2008年 / 602卷 / 07期

关键词：

aluminum oxide surfaces; alkylphosphonic acid; adsorption; adsorption site; density-functional calculations;

D O I：

10.1016/j.susc.2008.01.035

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：

Phosphonic acid and ethylphosphonic acid chemisorbed on aluminum oxide surfaces have been investigated using a density-functional based tight-binding method. We have in particular focused on hydroxylated surface models based on corundum (X-AI,03 (0001), bayerite beta-Al(OH)(3) (001) and boehmite gamma-AlOOH (010). On these we have studied monodentate, bidentate and tridentate adsorption of the acids on all possible adsorption sites on the surfaces considering different surface coverages. By comparing the energies of the adsorption complexes we determined the favored adsorption sites for each coordination mode and surface structure. We found that the preference of an adsorption site is strongly influenced by its geometry and the regioselectivity increases when going from mono to tridentate adsorption complexes. Moreover, the ethyl chain has no influence on the selection of the preferred adsorption sites. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：1347 / 1359

页数：13

共 78 条

[11] High-precision, all-electron, full-potential calculation of the equation of state and elastic constants of corundum [J].