Carboxylate Adsorption on Rutile TiO2(100): Role of Coulomb Repulsion, Relaxation, and Steric Hindrance
| Autor: | Laura Hargreaves, Geoff Thornton, George T. Harrison, Hicham Idriss, Immad M. Nadeem, Alexander L. Shluger |
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| Rok vydání: | 2021 |
| Předmět: |
Steric effects
Materials science Relaxation (NMR) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound Acetic acid Crystallography General Energy Adsorption chemistry Rutile Phase (matter) Density functional theory Carboxylate Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 125:13770-13779 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.1c00892 |
| Popis: | Understanding the adsorption and photoactivity of acetic acid and trimethyl acetic acid on TiO2 surfaces is important for improving the performance of photocatalysts and dye-sensitized solar cells. Here we present a structural study of adsorption on rutile TiO2(100)-1 × 1 and -1 × 3 using Scanning Tunnelling Microscopy and Density Functional Theory calculations. Exposure of both terminations to acetic acid gives rise to a ×2 periodicity in the [001] direction (i.e., along Ti rows), with a majority ordered c(2 × 2) phase in the case of the 1 × 1 termination. The DFT calculations suggest that the preference of c(2 × 2) over the 2 × 1 periodicity found for TiO2(110)-1 × 1 can be attributed to an increase in interadsorbate Coulomb repulsion. Exposure of TiO2(100)-1 × 1 and -1 × 3 to trimethyl acetic acid gives rise to largely disordered structures due to steric effects, with quasi-order occurring in small areas and near step edges where these effects are reduced. |
| Databáze: | OpenAIRE |
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