Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory

被引：81

作者：

Bandura, Andrei V. ^{[3
]}

Kubicki, James D. ^{[1
]}

Sofo, Jorge O. ^{[2
]}

机构：

[1] Penn State Univ, Dept Geosci & Earth, Environm Syst Inst, University Pk, PA 16802 USA

[2] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

[3] St Petersburg State Univ, Dept Quantum Chem, St Petersburg, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 37期

关键词：

D O I：

10.1021/jp711763y

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：

Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

引用

页码：11616 / 11624

页数：9

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