Abstract
The reaction mechanisms for CO oxidative coupling to DMO on Pd4 supported on TiO2(0 0 1) catalysts were studied by using the density functional theory calculations with a Hubbard U correction (DFT + U). Two different supports including perfect TiO2(0 0 1) and oxygen vacancy TiO2(0 0 1) were investigated. The interaction between Pd4 and supports showed that the binding energy of Pd4 cluster with oxygen vacancy TiO2(0 0 1) was stronger than that with the perfect TiO2(0 0 1), and the relatively weak adsorption energy of CO was obtained on Pd4/TiO2-Ov, implied that it was easier for CO removing and reacting. In addition, reaction mechanisms of CO oxidative coupling to DMO on Pd4/TiO2 and Pd4/TiO2-Ov were studied, and the Pd4/TiO2-Ov catalyst showed higher activity than Pd4-TiO2. Moreover, compared with Pd(1 1 1), Pd4/TiO2-Ov not only reduced the amount of Pd, but also improved the activity of CO oxidative coupling to DMO. However, DMO and DMC were competitive products on Pd4/TiO2 and Pd4/TiO2-Ov, showed that they were with poor selectivity to DMO.
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