Hydrogen adsorption and diffusion on the anatase TiO2(101) surface: A first-principles investigation

Mazharul M. Islam; Monica Calatayud; Gianfranco Pacchioni

doi:10.1021/jp200408v

Hydrogen adsorption and diffusion on the anatase TiO₂(101) surface: A first-principles investigation

Mazharul M. Islam
, Monica Calatayud
, Gianfranco Pacchioni

Department of Chemistry

Mulliken Center for Theoretical Chemistry
Rheinische Friedrich-Wilhelms-Universität Bonn
Ecole Nationale Supérieure de Chimie de Paris
Institut d'Astrophysique de Paris
Centre national de la recherche scientifique
Università di Milano Bicocca

Research output: Contribution to journal › Article › peer-review

157 Citations (SciVal)

Abstract

The mechanisms of adsorption of hydrogen on the anatase TiO ₂(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 H₂ molecule. Our calculated activation barrier (E_act) shows that migration of H into the bulk is the kinetically most favorable process.

Original language	English
Pages (from-to)	6809-6814
Number of pages	6
Journal	The Journal of Physical Chemistry C
Volume	115
Issue number	14
Early online date	22 Mar 2011
DOIs	https://doi.org/10.1021/jp200408v
Publication status	Published - 14 Apr 2011

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp200408v

Cite this

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abstract = "The mechanisms of adsorption of hydrogen on the anatase TiO 2(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 H2 molecule. Our calculated activation barrier (Eact) shows that migration of H into the bulk is the kinetically most favorable process.",

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T2 - A first-principles investigation

AU - Islam, Mazharul M.

AU - Calatayud, Monica

AU - Pacchioni, Gianfranco

PY - 2011/4/14

Y1 - 2011/4/14

N2 - The mechanisms of adsorption of hydrogen on the anatase TiO 2(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 H2 molecule. Our calculated activation barrier (Eact) shows that migration of H into the bulk is the kinetically most favorable process.

AB - The mechanisms of adsorption of hydrogen on the anatase TiO 2(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 H2 molecule. Our calculated activation barrier (Eact) shows that migration of H into the bulk is the kinetically most favorable process.

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JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 14

ER -

Hydrogen adsorption and diffusion on the anatase TiO₂(101) surface: A first-principles investigation

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Hydrogen adsorption and diffusion on the anatase TiO2(101) surface: A first-principles investigation

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Hydrogen adsorption and diffusion on the anatase TiO₂(101) surface: A first-principles investigation