Car-Parrinello simulation of H2O dissociation on rutile

被引：100

作者：

Langel, W ^{[1
]}

机构：

[1] Ernst Moritz Arndt Univ Greifswald, Inst Chem & Biochem, D-17489 Greifswald, Germany

来源：

SURFACE SCIENCE | 2002年 / 496卷 / 1-2期

关键词：

chemisorption; computer simulations; models of surface kinetics; molecular dynamics; physical adsorption; titanium oxide; water;

D O I：

10.1016/S0039-6028(01)01606-5

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：

Chemisorption and physical adsorption of H2O at the (10 0) and (I 10) surfaces of the rutile modification of TiO2 have been studied using the Car-Parrinello method. Spontaneous dissociation was observed in the simulation when a water molecule was inserted into a vacancy on the partially reduced (10 0) surface. On the partially reduced (110) surface no spontaneous dissociation took place but hydroxylated configurations were stable. The perfect rutile surfaces adsorbed undissociated water forming a stable Ti-O bond and one hydrogen bond. When starting from two hydroxyl groups fast recombination was observed. The relaxation of the non-hydroxylated (11 0)-surface was studied by molecular dynamics and a soft surface phonon at 380 cm(-1) was found. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：141 / 150

页数：10

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