Abstract
The molecular adsorption and CO oxidation on a gold-deposited TiO₂ catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O₂, CO, and H₂O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H₂O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO₂ catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O₂, CO, and H₂O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO₂ and in the design of new gold catalysts with high catalytic activity.
| Original language | English |
|---|---|
| Pages (from-to) | 824-828 |
| Number of pages | 5 |
| Journal | Chemical Engineering Journal |
| Volume | 155 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2009 |
Keywords
- carbon monoxide
- catalysts
- gold
- heterogeneous catalysts
- molecular adsorption
- molecular dynamics
- oxidation
- simulation methods