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Abstract
This study systematically investigates the reaction pathways for the thermal decomposition of formic acid on the anatase TiO2 (101) surface. The investigation was conducted using a single-component artificial force induced reaction method that combines density functional theory calculations. To uncover the entire mechanism at low surface coverage, we explored reaction path networks for three different conditions of the anatase TiO2 (101) surfaces: clean, protonated, and oxygen-deficient surfaces. Previous temperature programmed desorption (TPD) experiments have shown that H2O desorption starts at a low temperature of around 300 K, while CO and formaldehyde desorption begin to occur at high temperatures of around 500 K. The present reaction path networks are consistent with the overall trend observed in the TPD experiments. By using the reaction paths extracted from these networks, the entire dissociation mechanism was discussed.
Supplementary materials
Title
Supporting information
Description
SI 1. Reaction path network on the A-TiO2 (101) protonated surface, SI 2. energy profile of pivoting paths of HCO species, SI 3. Reaction path network on the A-TiO2 (101) oxygen-deficient surface, SI 4. initial structures of the reaction path searches and positions of the third-layer atoms , SI 5. optimized geometries along the reaction paths on the A-TiO2 (101) clean surface, SI 6. optimized geometries along the reaction paths on the A-TiO2 (101) protonated surface, SI 7. optimized geometries along the reaction paths on the A-TiO2 (101) protonated surface, SI 8. optimized geometries along the reaction paths on the A-TiO2 (101) oxygen-deficient surface, and SI 9. optimized geometries along the reaction paths on the A-TiO2 (101) oxygen-deficient surface.
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