The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics

A. Selloni; A. Vittadini; M. Grätzel

doi:10.1016/S0039-6028(97)01066-2

The adsorption of small molecules on the TiO₂ anatase (101) surface by first-principles molecular dynamics

A. Selloni, A. Vittadini, M. Grätzel

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

97 Scopus citations

Abstract

The (101) surface of the TiO₂ anatase polymorph and its interaction with small Brönsted acid molecules (H₂O, H₂S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H₂O and H₂S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers.

Original language	English (US)
Pages (from-to)	219-222
Number of pages	4
Journal	Surface Science
Volume	402-404
DOIs	https://doi.org/10.1016/S0039-6028(97)01066-2
State	Published - May 15 1998
Externally published	Yes

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Keywords

Chemisorption
Density functional calculations
Hydrogen iodide
Hydrogen sulfide
Low index single crystal surfaces
Models of surface chemical reactions
Titanium oxide
Water

Access to Document

10.1016/S0039-6028(97)01066-2

Cite this

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title = "The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics",

abstract = "The (101) surface of the TiO2 anatase polymorph and its interaction with small Br{\"o}nsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H2O and H2S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers.",

keywords = "Chemisorption, Density functional calculations, Hydrogen iodide, Hydrogen sulfide, Low index single crystal surfaces, Models of surface chemical reactions, Titanium oxide, Water",

author = "A. Selloni and A. Vittadini and M. Gr{\"a}tzel",

year = "1998",

month = may,

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doi = "10.1016/S0039-6028(97)01066-2",

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journal = "Surface Science",

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T1 - The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics

AU - Selloni, A.

AU - Vittadini, A.

AU - Grätzel, M.

PY - 1998/5/15

Y1 - 1998/5/15

N2 - The (101) surface of the TiO2 anatase polymorph and its interaction with small Brönsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H2O and H2S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers.

AB - The (101) surface of the TiO2 anatase polymorph and its interaction with small Brönsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H2O and H2S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers.

KW - Chemisorption

KW - Density functional calculations

KW - Hydrogen iodide

KW - Hydrogen sulfide

KW - Low index single crystal surfaces

KW - Models of surface chemical reactions

KW - Titanium oxide

KW - Water

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DO - 10.1016/S0039-6028(97)01066-2

M3 - Article

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SN - 0039-6028

VL - 402-404

SP - 219

EP - 222

JO - Surface Science

JF - Surface Science

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