Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

被引：148

作者：

Islam, Mazharul M. ^{[1
,2
]}

Calatayud, Monica ^{[3
,4
]}

Pacchioni, Gianfranco ^{[5
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

[2] Univ Paris 06, Lab Physicochim Surfaces, CNRS ENSCP UMR 7045, Ecole Natl Super Chim Paris, F-75231 Paris 05, France

[3] UPMC Univ Paris 06, Chim Theor Lab, UMR 7616, F-75005 Paris, France

[4] CNRS, Chim Theor Lab, UMR 7616, F-75005 Paris, France

[5] Univ Milano Bicocca, Dipartimento Sci Mat, Milan, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 14期

关键词：

INITIO MOLECULAR-DYNAMICS; AB-INITIO; TITANIUM-DIOXIDE; TIO2; RUTILE; WATER; TRANSITION;

D O I：

10.1021/jp200408v

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 mechanisms of adsorption of hydrogen on the anatase TiO2(101) surface and of its diffusion in the bulk are investigated with DFT calculations and compared with similar results obtained for the diffusion of hydrogen on the rutile (110) surface. Because of the different oxygen environments in anatase and rutile surfaces, the H binding energy on the anatase surface is 0.2-0.3 eV smaller than in rutile. Various processes for H diffusion are investigated using the climbing nudged-elastic-band (cNEB) approach. We have identified three main diffusion mechanisms, leading to migration of H on the surface, diffusion into the bulk, and desorption of H-2 molecule. Our calculated activation barrier (E-act) shows that migration of H into the bulk is the kinetically most favorable process.

引用

页码：6809 / 6814

页数：6

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