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Related Experiment Video

Updated: May 19, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Hydrogen interaction with the anatase TiO2(101) surface.

Ulrich Aschauer¹, Annabella Selloni

¹Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

Physical Chemistry Chemical Physics : PCCP

|August 30, 2012

Summary

Hydrogen atoms interact with anatase titanium dioxide (TiO2) surfaces. While H2 desorption is favored, hydrogen diffusion into subsurface sites is kinetically competitive, especially at oxygen vacancies.

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Area of Science:

Materials Science
Surface Science
Computational Chemistry

Background:

Titanium dioxide (TiO2) is a crucial material in catalysis and photocatalysis.
Understanding hydrogen interaction with TiO2 surfaces is vital for optimizing its applications.
The (101) surface of anatase TiO2 is the most stable and commonly studied facet.

Purpose of the Study:

To investigate the adsorption and diffusion of atomic hydrogen on the anatase TiO2 (101) surface.
To determine the energetic and kinetic barriers for hydrogen adsorption, diffusion, and H2 desorption.
To explore the role of subsurface oxygen vacancies in hydrogen interaction.

Main Methods:

Density Functional Theory (DFT) calculations.
Utilized standard semi-local functionals and DFT with on-site Coulomb repulsion (DFT+U).
Investigated various adsorption sites (surface and subsurface) and coverages (low to monolayer).

Main Results:

H2 desorption is the most energetically favorable process.
Hydrogen diffusion into subsurface sites is kinetically competitive with desorption.
Subsurface oxygen vacancies on reduced anatase TiO2 act as favorable adsorption sites for hydrogen atoms.

Conclusions:

Hydrogen interaction with anatase TiO2 (101) is complex, involving both surface and subsurface pathways.
Kinetic factors significantly influence hydrogen behavior, alongside energetic favorability.
Defect engineering, specifically creating oxygen vacancies, can enhance hydrogen adsorption on TiO2.