A theoretical study of the adsorption of oxalic acid on TiO2

被引：37

作者：

Fahmi, A

Minot, C

Fourre, P

Nortier, P

机构：

[1] UNIV PARIS 06, CHIM ORGAN THEOR LAB, URA 506 CNRS, F-75252 PARIS 05, FRANCE

[2] RHONE POULENC RECH, SERV SYNTH MINERALE, F-93308 AUBERVILLIERS, FRANCE

来源：

SURFACE SCIENCE | 1995年 / 343卷 / 03期

关键词：

ab initio quantum chemical methods and calculations; carboxylic acid; low index single crystal surfaces; titanium oxide;

D O I：

10.1016/0039-6028(95)00813-6

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：

This paper presents results of periodic Hartree-Fock calculations on the adsorption of oxalic acid on rutile and anatase TiO2 structures. One dimensional polymers are used as models for TiO2 bare surfaces. Oxalic acid undergoes dissociative adsorption leading to the oxalate bonded to two adjacent Ti atoms, which seems to be the most stable form of oxalic acid on TiO2 surfaces. The adsorption is stronger on the anatase polymer than on the rutile polymer and thus the crystal growth of TiO2, in the presence of oxalic acid, leads to the rutile structure.

引用

页码：261 / 272

页数：12

共 42 条

[1] LINEAR-DEPENDENCE IN BASIS-SET CALCULATIONS FOR EXTENDED SYSTEMS [J].