Density-Functional Theory Calculation on the Nitrogen Oxide Reduction Reaction with Carbon Monoxide on a Titanium Dioxide Nanocluster

摘要

The density functional theory was used for simulation of the NO reduction reaction with carbon monoxide on a reduced Ti_8O_15 nanocluster. The reaction proceeds on oxygen vacancies formed via the removal of terminal or bridging O atoms. In the case of adsorption of two NO molecules of such sites , a stable adsorption complex with the bidentate ligand ··ONNO is produced. When a CO molecule approaches one of the O atoms of this cycle, the following exothermic reaction yielding N_2 and CO_2 adsorbed on the Ti_8O_16 cluster takes place: 2NO+ CO + Ti_8O_15N_2+ Ti_8O_16 · CO_2. The proposed model of the reaction agrees well with experimental data.